mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid.
The molecule <smiles>[H][C@@]12C[C@]1(C)[C@H](O)C[C@]1(C)CC[C@@]3(C)CC[C@@H](C(C)C)[C@]3([H])[C@@]21[H]</smiles> is A diterpenoid isolated from the liverwort Mylia verrucosa. It has the role of animal metabolite. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as carbotetracyclic compound, organic hydroxy compound.
The molecule <smiles>C=1(C=C(C=CC1O)NC(=O)C)SCC(C(O)=O)N</smiles> is A cysteine derivative in which the thiol hydrogen of cysteine is replaced by a 5-acetamido-2-hydroxyphenyl group. It has the role of human xenobiotic metabolite. Its functional parent is paracetamol. It is also related to or classified as organic sulfide .   It is also related to or classified as phenols . It is also related to or classified as acetamides, cysteine derivative.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid methyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1OCC(COC(=O)N)O)Cl</smiles> is the carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant. It is a carbamate ester, a member of monochlorobenzenes and a secondary alcohol. It derives from a chlorphenesin and a carbamic acid.
The molecule <smiles>C(CCN)CCN.Cl.Cl</smiles> is a hydrochloride resulting from the reaction of cadaverine with 2 mol eq. of hydrogen chloride. It contains a cadaverine(2+).
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO</smiles> is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a polyphenol, an aromatic ketone and a primary alcohol.
The molecule <smiles>C1(C(=O)NC(=O)N1)NC(=O)N</smiles> is an imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a member of ureas and an imidazolidine-2,4-dione. It derives from a hydantoin. It is a tautomer of a 1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea.
The molecule <smiles>CCCCCCCCCC(CCCCCCCC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-[(9Z)-hexadecenoyloxy]octadecanoic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](CO)O</smiles> is an anionic phospholipid that is the conjugate base of (R,R)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol. It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-).
The molecule <smiles>CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)OC</smiles> is a mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2-O-methylated 6-deoxysugar javose.
The molecule <smiles>C(C(=O)[O-])S.[Na+]</smiles> is an organic sodium salt having thioglycolate(1-) as the counterion. It has a role as a reducing agent. It contains a thioglycolate(1-).
The molecule <smiles>COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(C=C1)=C2[C@@]34CCN5C</smiles> is A morphinane alkaloid that is the Delta(8,14) isomer of codeine. It is a minor constituent in opium from Papaver somniferum. It is also related to or classified as morphinane alkaloid, organic heteropentacyclic compound.
The molecule <smiles>NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is tyrosine phosphorylated at the phenolic hydroxy group. It is a conjugate acid of O(4)-phosphonatotyrosine(2-). It is also related to or classified as O-phosphoamino acid, aromatic amino acid, tyrosine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>N1C(N=C2C(C1=O)=NC=C(N2CCO)C)=O</smiles> is A pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is lumazine. It is also related to or classified as pteridines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O</smiles> is a glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylgalactose derivative.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-phenylalanine. It derives from a L-asparagine and a L-phenylalanine.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)CCNC(=O)CN2C3=CC=CC=C3C(=O)C2=O</smiles> is 2-(2,3-dioxo-1-indolyl)-N-(2-phenylethyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(C4=CC=CC=C4)O)O</smiles> is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [hydroxy(phenyl)methyl]succinic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O</smiles> is 3-oxotetracosanoic acid. Its functional parent is tetracosanoic acid. It is also related to or classified as 3-oxo monocarboxylic acid.
The molecule <smiles>COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(C=C1)=C2[C@@]34CC[NH+]5C</smiles> is an ammonium ion derivative that is the conjugate acid of neopine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of neopine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC1(CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)O)O)O)O</smiles> is a heptaketide that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2 and four hydroxy substituents at positions 2, 5, 6 and 8. It has a role as an Aspergillus metabolite. It is a naphtho-gamma-pyrone, a cyclic hemiketal, a member of phenols and a heptaketide.
The molecule <smiles>CNc1cc[nH]c(=O)n1</smiles> is A pyrimidone that is cytosine bearing an N(4)-methyl substituent. It has the role of metabolite. Its functional parent is cytosine. It is also related to or classified as methylcytosine, pyrimidone, aminopyrimidine.
The molecule <smiles>C[C@@H]1[C@H](C(=O)O[C@H]1[C@H]([C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)COC(=O)C)O)C</smiles> is a withanolide that is 23,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18, a hydroxy group at position 22 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a coral metabolite. It is a gamma-lactone, an acetate ester, an ergostanoid, a withanolide, a secondary alcohol, a steroid ester and a 3-oxo-Delta(1),Delta(4)-steroid.
The molecule <smiles>COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)OC)O</smiles> is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 2' and 4' and hydroxy groups at positions 7 and 3' respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from a (S)-isoflavan.
The molecule <smiles>Cc1ccc(N)cc1Cl</smiles> is A monochloroaniline that is p-toluidine in which one of the hydrogens that is meta to the amino group is replaced by a chlorine. It has the role of avicide. Its functional parent is p-toluidine. It is also related to or classified as chloroaniline, monochlorobenzenes.
The molecule <smiles>COC1=CC=CC(=C1)C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a (2-(3-methoxyphenyl)-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a monomethoxybenzene. It is a conjugate acid of a glucolimnanthin(1-).
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)[NH3+])O</smiles> is an ammonium ion that is the conjugate acid of sphingosylphosphocholine, obtained by protonation of the amino group. Major species at pH 7.3. It is an ammonium ion derivative and a sphingoid-1-phosphocholine(1+). It is a conjugate acid of a sphingosine-1-phosphocholine. It is a tautomer of a sphingosylphosphocholine acid.
The molecule <smiles>OC(C(CC)C)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-3-methylpentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as short-chain fatty acid anion .  It is also related to or classified as 2-hydroxy fatty acid anion . It is also related to or classified as branched-chain fatty acid anion.
The molecule <smiles>P(=O)(OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(OC[C@@H](C([O-])=O)[NH3+])[O-]</smiles> is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine; major species at pH 7.3. It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-) .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\CCC(=O)O</smiles> is a oxodocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoate.
The molecule <smiles>[C@@]123C4=C5C(=CC=C4C[C@H](C1=CCC([C@@H]2O5)=O)[NH+](CC3)C)O</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(C(=O)O)O</smiles> is an ultra-long-chain fatty acid that is (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoate.
The molecule <smiles>C/C=C(/C(=O)O)\\N</smiles> is a non-proteinogenic alpha-amino acid. It derives from a 2-butenoic acid. It is a conjugate acid of a 2-aminobut-2-enoate. It is a tautomer of a 2-aminobut-2-enoic acid zwitterion, a 2-iminobutanoic acid and a 2-iminobutanoic acid zwitterion.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. 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(=C1Cl)Cl)Cl)N2C=C(C(=C2Cl)Cl)Cl)O</smiles> is a member of the class of trichlorophenols that is 3,4,5-trichlorophenol substituted by a 2,3,4-trichloro-1H-pyrrolyl moiety at position 2. It is isolated from the fermentation broth of Streptomyces and exbits broad-spectrum antibacterial activity against a panel of pathogens including variety of drug-susceptible and drug-resistant phenotypes. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is a member of pyrroles and a member of trichlorophenols.
The molecule <smiles>C1CC(=O)OC1</smiles> is a butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. It has a role as a neurotoxin and a metabolite.
The molecule <smiles>CC#CCCCCCCC#CC</smiles> is an alkadiyne that isdodecane which has been which has been formally dehydrogenated to introduce triple bonds at the 2-3 and 10-11 positions. It is also related to or classified as alkadiyne .
The molecule <smiles>C(CCCCCCCC(=O)O)CCCCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is a conjugate acid of octadecanedioate. It is a conjugate acid of octadecanedioic acid anion. It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)[C@H](C[C@]34C)O</smiles> is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 2beta-position. It has a role as a human metabolite and a rat metabolite. It is a 2-hydroxytestosterone and a secondary alpha-hydroxy ketone.
The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1[C@H](C(=O)C2)C(=O)OC</smiles> is an organic cation that is the conjugate acid of ecgonone methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ecgonone methyl ester.
The molecule <smiles>CCCCCCCCCCC=O</smiles> is a saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has a role as an antimycobacterial drug, a volatile oil component and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O</smiles> is A 39-amino acid linear polypeptide which is conjugated to a C20 fatty diacid moiety via a linker connected to lysine-20. It is a dual glucose-dependent insulinotropic polypeptide and glucagon-like peptide-1 agonist used for the management of type 2 diabetes mellitus. It has the role of gastric inhibitory polypeptide receptor agonist. It has the role of hypoglycemic agent. It has the role of incretin mimetic. It has the role of glucagon-like peptide-1 receptor agonist. It has the role of anti-obesity agent. It is also related to or classified as polypeptide .
The molecule <smiles>C([C@@H]([C@@H](C(=O)O)O)O)C(=O)C(=O)O</smiles> is a glucaric acid derivative. It derives from a D-glucaric acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-glucarate(2-).
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O</smiles> is an oligonucleotide composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages. It contains a thymidine 5'-monophosphate residue.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5</smiles> is a benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol. It has a role as a xenoestrogen and an estrogen receptor agonist. It is a benzoate ester and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol.
The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is cobyric acid. Its functional parent is cob(III)yrinic acid. Its functional parent is cob(II)yrinic acid. Its functional parent is cobyrinic acid. It is also related to or classified as cobalt-corrinoid hexaamide.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a beta-D-galactoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from a kaempferol.
The molecule <smiles>CC/C=C\\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,5Z)-octadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a polyunsaturated fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a (2E,5Z)-octadienoyl-CoA.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC2=C(C=CC(=C2)Br)C=C1O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an alpha-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an alpha-D-galactoside and an organobromine compound. It derives from a 6-bromo-2-naphthol.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(OCC(O)=O)=C(C)C(C)=C2O1</smiles> is A monocarboxylic acid that is (R,R,R)-alpha-tocopherol in which the hydroxy group at position 6 is replaced by a carboxymethoxy group. It is a nonhydrolyzable ether analog of vitamin E that exhibits anticancer properties. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of apoptosis inducer. Its functional parent is (R,R,R)-alpha-tocopherol. It is also related to or classified as chromanes, monocarboxylic acid, aromatic ether.
The molecule <smiles>N[C@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O</smiles> is A D-tyrosine derivative that is D-tyrosine phosphorylated at the phenolic hydroxy group. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as O(4)-phosphotyrosine . It is also related to or classified as D-tyrosine derivative, aromatic amino acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)N=N2)[C@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)N</smiles> is the conjugate base of 9-riburonosyladenine arising from deprotonation of the carboxylic acid function. It is a monocarboxylic acid anion and a purine nucleoside. It is a conjugate base of a 9-riburonosyladenine.
The molecule <smiles>CCO/C=C/1\\C(=O)OC(=N1)/C=C/C2=CC=CC=C2</smiles> is a 1,3-oxazole compound having a beta-styryl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a member of 1,3-oxazoles and a gamma-lactone.
The molecule <smiles>NS(=N)c1ccccc1</smiles> is benzenesulfinamidine. Its functional parent is benzenesulfinic acid. It is also related to or classified as sulfinamidine .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC.[NH4+].[NH4+]</smiles> is the ammonium salt formed from association of two ammonium cations with the dianion of 12-aminolauroyl tripalmitoyl cardiolipin. It is an ammonium salt and an organic ammonium salt. It contains a 12-aminolauroyl tripalmitoyl cardiolipin(2-).
The molecule <smiles>C1=CC(=C(C(=C1)O)C(=O)O)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 6 and a 2-phenylethenyl group at position 2 which in turn is attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a monohydroxybenzoic acid, a monosaccharide derivative and a beta-D-glucoside.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C</smiles> is 3,3,3-trifluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP([O-])(=O)[O-])O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validoxylamine A 7'-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=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 monounsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate OH groups of erucoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an erucoyl-CoA.