mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)O)O)C/C=C(\\C)/CCC=C(C)C</smiles> is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2, a methyl group at position 3, and hydroxy groups at positions 5 and 7. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
The molecule <smiles>C[As](O)([O-])=O</smiles> is methylarsonate(1-). It is a conjugate acid of methylarsonate(2-). It is also related to or classified as organoarsonic acid anion.
The molecule <smiles>C1CC(=O)[C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)[O-])[NH3+])O2</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of anticapsin; major species at pH 7.3. It has a role as an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor, an antimicrobial agent, a bacterial metabolite and an antimetabolite. It is a tautomer of an anticapsin.
The molecule <smiles>CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid obtained by protonation of the amino group of sphinga-4E,8E-dienine. It is a conjugate acid of sphinga-4E,8E-dienine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C</smiles> is the 5alpha,9alpha,10beta-diastereomer of copalyl diphosphate. It is a conjugate acid of a 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-). It is an enantiomer of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate.
The molecule <smiles>C1(=CNC2=C1C=CC=C2)\C=C\C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-3-yl group. Its functional parent is acrylic acid. It is a conjugate acid of (E)-3-(indol-3-yl)acrylate(1-). It is also related to or classified as indoles, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O</smiles> is alpha-D-mannopyranuronic acid. It is a conjugate acid of alpha-D-mannopyranuronate. It is a conjugate acid of D-mannuronate. It is also related to or classified as D-mannopyranuronic acid .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)CC(=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 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-3-oxotetracosenoic acid. It is a 3-oxo-fatty acyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (15Z)-3-oxotetracosenoyl-CoA(4-).
The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O</smiles> is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 15-position. It is the initial metabolite of prostaglandin F1alpha via 15-hydroxyprostaglandin dehydrogenase. It has a role as a metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 15-ketoprostaglandin F1alpha(1-).
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]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)N)OS(=O)(=O)O)O)O</smiles> is a heparan sulfate having an 3-O-sulfo-alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit. It has a role as a mouse metabolite. It is a heparan alpha-D-glucosaminide and a member of heparan sulfates. It is a conjugate acid of a heparan sulfate alpha-D-glucosaminide 3-sulfate polyanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O</smiles> is the N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactosyl residues, linked (2->3), (1->4) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC[C@H]1C[NH+]2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CC[NH2+]4)OC)OC)OC)OC</smiles> is an ammonium ion derivative obtained from protonation of the nitrogens of emetine. It is the major species at pH 7.3. It is a conjugate acid of an emetine.
The molecule <smiles>C(CCC(O)(O)O)C/C=C\\C[C@H](CC/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is 10,11-dihydroleukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-).
The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi,it differs from gibberellin A1 in the presence of a double bond between C-3 and C-4. It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid, an organic heteropentacyclic compound and a C19-gibberellin. It is a conjugate acid of a gibberellin A3(1-).
The molecule <smiles>C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is a tetrazocane that is 1,3,5,7-tetrazocane in which the hydrogen atom attached to each of the nitrogens is replaced by a nitro group. It has a role as an explosive. It is a tetrazocane and a N-nitro compound.
The molecule <smiles>CCS(O)(=O)=O</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl. It is a conjugate acid of ethanesulfonate. It is also related to or classified as alkanesulfonic acid.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCC(=O)O)O)O)O</smiles> is a prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and bearing an oxo group at the 6-position. It has a role as a metabolite. It is a prostanoid, a 4-oxo monocarboxylic acid and a secondary alcohol. It derives from a prostaglandin F1alpha.
The molecule <smiles>COCCOC</smiles> is A diether that is the 1,2-dimethyl ether of ethane-1,2-diol. It has the role of non-polar solvent. Its functional parent is ethylene glycol. It is also related to or classified as diether.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1</smiles> is A tripeptide consisting of an Ile-Ile-Thr-NH2 sequence N-substituted on the threonamide amidic nitrogen with a (2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl group and with acetyl and methyl groups on the nitrogen of the isoleucine residue distal to the threonamide; a naturally occurring selective proteasome inhibitor with anti-inflammatory activity. It has the role of proteasome inhibitor.  It is also related to or classified as tripeptide . It is also related to or classified as morpholines.
The molecule <smiles>C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)Br)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)NC5=CC=C(C=C5)Br</smiles> is a member of the class of isoindoles that is 1H-isoindole-1,3(2H)-dione substituted at position 5 by a 4-bromoanilinocarbonyl group and at position 2 by a 4-[(4-bromophenyl)carbamoyl]phenyl group. It is a member of isoindoles, a member of benzamides and an organobromine compound.
The molecule <smiles>C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O</smiles> is an organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting It has a role as a prodrug, an antiemetic and a neurokinin-1 receptor antagonist. It contains a fosaprepitant(2-).
The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)O)N)=O</smiles> is A monobactam obtained by formal condensation of the carboxy group of (2R)-amino(4-hydroxyphenyl)acetic acid with the amino group of (2R)-[(3S)-3-amino-2-oxoazetidin-1-yl](4-hydroxyphenyl)acetic acid. It has the role of bacterial metabolite. It is also related to or classified as polyphenol, oxo monocarboxylic acid, monobactam, secondary amino compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of all-cis-8,11,14,17-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is a straight-chain fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of an all-cis-8,11,14,17-icosatetraenoic acid.
The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@@H](C(O)=O)N)N)=O</smiles> is A monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has the role of bacterial metabolite. Its functional parent is L-homoserine. It is also related to or classified as phenols . It is also related to or classified as dicarboxylic acid, monobactam, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CC[NH+](CC3)CC4=CC=CC=C4)OC.[Cl-]</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of (R)-donepezil and hydrogen chloride. It contains a (R)-donepezil(1+).
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)CC2(CC3=CC=CC=C3C2=O)Br</smiles> is a member of the class of indanones that is 1-indanone substituted at position 2 by bromo and [(4-methylphenyl)sulfonyl]methyl groups. It is a member of indanones, an alpha-bromoketone and a sulfone.
The molecule <smiles>O=C1NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@H](C3)CO</smiles> is Coaristeromycin. It is also related to or classified as nucleobase-containing molecular entity, carbohydrate derivative.
The molecule <smiles>O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> is the L-enantiomer of glucaric acid. It is also related to or classified as glucaric acid.
The molecule <smiles>C/C(=C/CNC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO</smiles> is a nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a cis-4-hydroxy-Delta(2)-isopentenyl group. It derives from an adenosine.
The molecule <smiles>O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> is the D-enantiomer of glucaric acid. It has the role of antineoplastic agent. It is a conjugate acid of D-glucarate(1-). It is also related to or classified as glucaric acid.
The molecule <smiles>C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3, a hydroxy group at position 7 and a methoxy group at position 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a pentacyclic triterpenoid, an ether, a secondary alcohol and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
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/C/C=C/CCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5E)-tetradecadienoic acid. It has the role of rat metabolite. It is a conjugate acid of (2E,5E)-tetradecadienoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)[O-].[Na+]</smiles> is an organic salt that is the monosodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.
The molecule <smiles>CN/C(=C\\[N+](=O)[O-])/NCCS(=O)CC1=CC=C(O1)CN(C)C</smiles> is a sulfoxide derivative of the drug ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of furans, a tertiary amino compound, a C-nitro compound and a sulfoxide.
The molecule <smiles>O=C(O)CN(CC(=O)O)CCNCC(=O)O</smiles> is an ethylenediamine derivative in which three of the four amine protons of ethylenediamine are replaced by carboxymethyl groups. It has the role of chelator. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of ethylenediaminetriacetate(2-). It is also related to or classified as glycine derivative, tricarboxylic acid, ethylenediamine derivative, polyamino carboxylic acid.
The molecule <smiles>CCO[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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)NC(=O)C</smiles> is a glycoside that consists of ethyl N-acetyl-beta-D-glucosaminide having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl group attached at the 4-position. It is a glycoside and a trisaccharide derivative.
The molecule <smiles>C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CCCC5(C)C)C)O)C)O)CO)C(C)(C)O</smiles> is a hopanoid that is hopane substituted by hydroxy groups at positions 6, 11, 22 and 27 respectively (the 6beta,11alpha-stereoisomer). It has been isolated from the mycelium of Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a tetrol.
The molecule <smiles>NC1=C(N=NC2=CC=C(O)C=C2)C(N)=NN1</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by amino, (4-hydroxyphenyl)diazenyl, and amino groups at positions 3, 4 and 5, respectively. It is a CDK9 inhibitor (IC50 = 0.35 muM) with 38-fold selectivity for CDK9/cyclin T over other CDK/cyclin complexes. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of apoptosis inducer. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.  It is also related to or classified as phenols . It is also related to or classified as pyrazoles, aromatic amine, monoazo compound.
The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC</smiles> is the indole alkaloid cation that is the conjugate acid of 16-hydroxytabersonine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 16-hydroxytabersonine.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=O</smiles> is the conjugate base of 9-riburonosyladenine arising from deprotonation of the carboxylic acid function.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as purine nucleoside.
The molecule <smiles>CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> is A  pyrazolone  that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as tertiary amino compound, pyrazolone.
The molecule <smiles>CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C</smiles> is a triterpene consisting of hopane having a C=C double bond at the 17(21)-position. It has a role as a plant metabolite and a bacterial metabolite. It derives from a hydride of a hopane.
The molecule <smiles>CSCCCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-trihomomethionine; major species at pH 7.3. It is a trihomomethionine zwitterion and a L-polyhomomethionine zwitterion. It is a tautomer of a L-trihomomethionine.
The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C(O)=O)N)N)=O</smiles> is A monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has the role of bacterial metabolite. Its functional parent is D-homoserine. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as phenols . It is also related to or classified as dicarboxylic acid, monobactam.
The molecule <smiles>CCCCCCCCCCCCCCCCC/C=C\\C(=O)NCCCCC(C(=O)OC(C)CC(=O)NC1CCCCNC1=O)NC(=O)C2(COC(=N2)C3=CC=CC=C3O)C</smiles> is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as an antigen. It has a role as an antigen. It is a member of 1,3-oxazoles, a carboxylic ester, a lactam and a monocarboxylic acid amide.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyadenosine 5'-triphosphate(dATP), arising from deprotonation of the four triphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dATP(3-).
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 6' in alpha-configuration. Procyanidin B6 is isolated from leaves and fruit of cowberry Vaccinium vitis-idaea and other plants. It can also be found in grape seeds and in beer. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin and a biflavonoid. It derives from a (+)-catechin.
The molecule <smiles>CCCCCCCC/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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-undecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-), a 2,3-trans-enoyl CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-2-undecenoyl-CoA.
The molecule <smiles>CC1(C(=O)N(C(=O)N(C1=O)O)C)C2=CCCCC2</smiles> is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a cyclohex-1-en-1-yl group at position 5, a hydroxy group at position 1 and methyl groups at positions 3 and 5.
The molecule <smiles>C1=CC(=CC=C1/C=C(/C(=O)O)\\N)O</smiles> is a 2,3-dehydroamino acid resulting from the formal elimination of a molecule of hydrogen from the side-chain of tyrosine. It is a member of phenols, an enamine and a 2,3-dehydroamino acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-alkyl-2,3-diacylglycerol in which the alkyl group is specified as (9Z)-octadecenyl while the two acyl groups are both oleoyl.
The molecule <smiles>C(CCC(=O)[O-])C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion that is the conjugate base of 20-hydroxy-20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a dicarboxylic acid dianion and a leukotriene anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4.
The molecule <smiles>C1CCC(=CC1)O</smiles> is this compound belongs to the class of organic compounds known as enols. These are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
The molecule <smiles>[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of 3,5-diiodo-L-tyrosine. It has the role of human metabolite. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)O)C)(C)CCC(=C)C=C</smiles> is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a diol.
The molecule <smiles>C1=CC=C(C=C1)CCNCC2=CC=CC=C2</smiles> is an aromatic amine that is 2-phenylethanamine in which one of the hydrogens attached to the amino group is substituted by a benzyl group.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O</smiles> is tetraanion of 3-phospho-D-glyceroyl dihydrogen phosphate arising from deprotonation of both phosphate groups. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCO</smiles> is an octanol carrying the hydroxy group at position 1. It has a role as a plant metabolite. It is an octanol and a primary alcohol.
The molecule <smiles>COc1cc(C=C)ccc1O</smiles> is A member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. It has the role of pheromone. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as phenols .
The molecule <smiles>CC1=CC2=C(C=N1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O</smiles> is a pyridochromene that is 10H-chromeno[3,2-c]pyridine substituted by hydroxy groups at positions 7 and 8, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor and a Chaetomium metabolite. It is a pyridochromene, a monocarboxylic acid, a member of catechols and a cyclic ketone.