anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC is a triacylglycerol 50:7 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has a role as a human xenobiotic metabolite.
The molecule CC1=C(C=C2C=CC3=C(C=CC(=C3O)CC=C(C)C)OC2=C1OC)O is a dibenzooxepine that is dibenzo[b,f]oxepine substituted by a methoxy group at position 6, a methyl group at position 7, a prenyl group at position 2 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a dibenzooxepine, a polyphenol and an aromatic ether.
The molecule C(=O)(C(=N)C[C@H](O)[C@H](O)CO)O C(=O)(C(=N)C[C@H](O)[C@H](O)CO)O is A hexonic acid derivative that is (4S,5R)-4,5,6-trihydroxyhexanoic acid substituted at position 2 by an imino group.  It is also related to or classified as ketimine  . It is also related to or classified as dehydroamino acid , hexonic acid derivative .
The molecule COC(=O)C1=CC=C(C=C1)O is a 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has a role as a plant metabolite, an antimicrobial food preservative, a neuroprotective agent and an antifungal agent.
The molecule CC(C)OP(O)(O)=O CC(C)OP(O)(O)=O is monophosphorylated isopropyl alcohol. It has the role of phosphoantigen . It is also related to or classified as monoalkyl phosphate .
The molecule C[C@H](N(C)C)C(O)=O C[C@H](N(C)C)C(O)=O is A methyl-L-alanine in which both the amino hydrogens of L-alanine are replaced by methyl groups. It is also related to or classified as methyl-L-alanine .
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O)O is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and an alpha-D-galactose.
The molecule CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphinganine and a Cer(d34:0).
The molecule 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)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)/CCC=C(C)C)CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O is a polyprenyl glycosyl phosphate consisting of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of an alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-).
The molecule O1C(OC[C@H]2OC(O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO O1C(OC[C@H]2OC(O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO is A glycosylarabinose consisting of D-mannopyranose and D-arabinofuranose joined in sequence by a (1->5) glycosidic bond. Its functional parent is D-mannopyranose . Its functional parent is D-arabinofuranose . It is also related to or classified as glycosylarabinose , partially-defined glycan .
The molecule COC(=O)[C@H]([C@@H]1CCCCN1)C2=CC=CC=C2 is a methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have S configuration. It is the inactive enantiomer in the racemic drug methylphenidate. It is an enantiomer of a dexmethylphenidate.
The molecule CC(C)C(=O)OP(=O)([O-])[O-] is dianion of 2-methylpropanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-methylpropanoyl phosphate.
The molecule CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O is an S-glycosyl compound consisting of beta-D-1-thiogalactose having an isopropyl group attached to the anomeric sulfur. It is also related to or classified as S-glycosyl compound .
The molecule C=1(C=CC(=CC1)N)S(NC=2N=CC(=CN2)C)(=O)=O C=1(C=CC(=CC1)N)S(NC=2N=CC(=CN2)C)(=O)=O is A substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group. It has the role of antibacterial drug . It is also related to or classified as pyrimidines , substituted aniline , sulfonamide antibiotic .
The molecule [C-]#[O+] is a one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas. It has a role as a neurotoxin, a signalling molecule, a vasodilator agent, a neurotransmitter, a metabolite, a P450 inhibitor, a ligand, a biomarker, a probe, a human metabolite, a mouse metabolite, an EC 1.9.3.1 (cytochrome c oxidase) inhibitor and a mitochondrial respiratory-chain inhibitor. It is a one-carbon compound, a gas molecular entity and a carbon oxide. It is a conjugate base of a carbon monoxide(1+).
The molecule S(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)COS(O)(=O)=O)[C@H]3O)CO)(O)(=O)=O S(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)COS(O)(=O)=O)[C@H]3O)CO)(O)(=O)=O is [(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H] C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H] is 24-methylidenelophenol. It has the role of mouse metabolite . It is also related to or classified as 3beta-hydroxy steroid  .
The molecule CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N is 3''-adenylylstreptomycin. Its functional parent is streptomycin . It is also related to or classified as aldehyde  .   It is also related to or classified as nucleotide-oligosaccharide  . It is also related to or classified as guanidines , streptomycin phosphate , purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .
The molecule CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C is a benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine. It has a role as an anti-arrhythmia drug. It is a member of benzamides and a member of acetamides.
The molecule [H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/C=C/CC\C(C)=C/C(=O)O2)O1 [H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/C=C/CC\C(C)=C/C(=O)O2)O1 is A bicyclic macrolide natural product consisting of a 16-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica and from the Fiji Islands sponge Cacospongia mycofijiensis. Latrunculin A inhibits actin polymerisation, microfilament organsation and microfilament-mediated processes. It has the role of metabolite . It has the role of toxin . It has the role of actin polymerisation inhibitor . It is also related to or classified as macrolide  . It is also related to or classified as oxabicycloalkane , thiazolidinone , cyclic hemiketal .
The molecule CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C is a member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a pyridopyrimidine, an aminopyridine, a secondary amino compound, a member of piperidines, an aromatic ketone, a member of cyclopentanes and a tertiary amino compound.
The molecule OC(=O)\C=C\c1ccc(O)c(O)c1 OC(=O)\C=C\c1ccc(O)c(O)c1 is the trans-isomer of caffeic acid. It has the role of geroprotector . It has the role of mouse metabolite . It is a conjugate acid of trans-caffeate . It is also related to or classified as caffeic acid  .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O is an amino trisaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine linked (1->4) and (1->6). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule C=1(C(=CN=C(N1)N)CC=2C=3C=C[C@@](OC3C(=C(C2)OC)OC)(C4CC4)[H])N C=1(C(=CN=C(N1)N)CC=2C=3C=C[C@@](OC3C(=C(C2)OC)OC)(C4CC4)[H])N is A 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has S configuration. It has the role of antibacterial drug . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It is also related to or classified as 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine  .
The molecule [H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1 [H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1 is A organic sulfate salt composed of two molecules of guanethidine and one of sulfuric acid. It has the role of antihypertensive agent . It is also related to or classified as organic sulfate salt .
The molecule N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O is an optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease. It has the role of plant growth retardant . It has the role of antiparkinson drug . It has the role of dopaminergic agent . It has the role of prodrug . It has the role of neurotoxin . It has the role of hapten . It has the role of allelochemical . It has the role of antidyskinesia agent . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of L-dopa(1-) .  It is also related to or classified as dopa  . It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .
The molecule C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O is a member of bilanes. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a preuroporphyrinogen(8-).
The molecule C=1(C=CC(=CC1)N)S(NC(N)=S)(=O)=O C=1(C=CC(=CC1)N)S(NC(N)=S)(=O)=O is A substituted aniline that is thiourea in which one of the hydrogens has been replaced by a (p-aminophenyl)sulfonyl group. It has the role of antibacterial drug . It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor . Its functional parent is sulfanilamide . It is also related to or classified as substituted aniline , thioureas , sulfonamide antibiotic .
The molecule OC[C@H]1O[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O is A glycosylmannose consisting of an alpha-D-galactopyranose residue and a beta-D-mannopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-galactose . Its functional parent is beta-D-mannose . It is also related to or classified as glycosylmannose .
The molecule CC(=C)[C@H](CCC(=O)C)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 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-isopropenyl-6-oxoheptanoic acid. It has a role as a mouse metabolite. It is an oxo-fatty acyl-CoA, a branched-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a heptanoyl-CoA and a (3R)-3-isopropenyl-6-oxoheptanoic acid.
The molecule NC(=N)NCCN1CCCCCCC1 NC(=N)NCCN1CCCCCCC1 is A member of the class of  guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group. It has the role of antihypertensive agent . It has the role of adrenergic antagonist . It has the role of sympatholytic agent . Its functional parent is guanidine . It is also related to or classified as guanidines , azocanes .
The molecule C([C@@H](C(=O)O)N)S(=O)O is the organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine. It has a role as a metabotropic glutamate receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an organosulfinic acid and a S-substituted L-cysteine. It is a conjugate acid of a 3-sulfino-L-alanine(1-). It is a tautomer of a L-cysteine-S-dioxide.
The molecule NC(=[NH2+])NCCCC([O-])=O NC(=[NH2+])NCCCC([O-])=O is zwitterionic form of 4-guanidinobutanoic acid. It is also related to or classified as zwitterion  .
The molecule CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C is a member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfone, a member of bipyridines and an organochlorine compound.
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O is A trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions  3, 7 and 12 (the 3alpha,7alpha,12beta stereoisomer). It has the role of human metabolite . It is a conjugate acid of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate . It is also related to or classified as trihydroxy-5beta-cholanic acid .
The molecule OC(=O)Cc1ccccc1O OC(=O)Cc1ccccc1O is A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is acetic acid . Its functional parent is phenol . It is a conjugate acid of (2-hydroxyphenyl)acetate . It is also related to or classified as phenols  . It is also related to or classified as hydroxy monocarboxylic acid .
The molecule CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](CO)O is a 3-acyl-sn-glycerol where alpha-linolenoyl is the 3-acyl group. It is a 1-alpha-linolenoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-alpha-linolenoyl-sn-glycerol.
The molecule [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@H](COC)[C@]13C [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@H](COC)[C@]13C is wortmannin. It has the role of radiosensitizing agent . It has the role of anticoronaviral agent . It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of Penicillium metabolite . It has the role of autophagy inhibitor . It is also related to or classified as delta-lactone  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , cyclic ketone .
The molecule CCCCCC(=O)C=CC=CCCCCCCCC(=O)O is an oxooctadecadienoic acid that is 9,11-octadecadienoic acid in which the oxo group is located at position 13. It is an enone and an oxooctadecadienoic acid.
The molecule C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2C4=CC(=O)OC4)CCC5[C@@]3(CCCC5)C is a steroid lactone that is a C23 steroid with methyl groups at C-10 and C-13 and a butenolide ring at C-17. It is a steroid fundamental parent and a member of cardenolides.
The molecule CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is a mannose phosphate consisting of beta-D-mannose having a (4S)-4-methylheptacosyl)phosphate group at position 1. Synthetic analogue of beta-D-mannosyl C32-phosphomycoketide.
The molecule Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O is coproporphyrin III. It has the role of human metabolite . It is a conjugate acid of coproporphyrin III(4-) . It is also related to or classified as coproporphyrin .
The molecule CC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to an -N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It occurs in Lepidium sativum (garden cress) and Armoracia lapathifolia (horseraddish). A flavour component; the hydrolysis product, ethyl isothiocyanate, is very pungent and garlic-like.
The molecule Ic1c[nH]c(=O)[nH]c1=O Ic1c[nH]c(=O)[nH]c1=O is an organoiodine compound consisting of uracil having an iodo substituent at the 5-position. It has the role of antimetabolite . Its functional parent is uracil . It is also related to or classified as organoiodine compound  .
The molecule COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O is A dimethoxyflavone that is the 3,7-di-O-methyl derivative of quercetagetin. Its functional parent is quercetagetin . It is a conjugate acid of 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone(1-) .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as dimethoxyflavone .
The molecule C(\C1=[N+](C=2C=CC=CC2S1)CCCS([O-])(=O)=O)=C(\C=C\3/N(C4=C(S3)C=CC(=C4)OC)CC)/OC C(\C1=[N+](C=2C=CC=CC2S1)CCCS([O-])(=O)=O)=C(\C=C\3/N(C4=C(S3)C=CC(=C4)OC)CC)/OC is 3-[2-[(E,3E)-3-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent . It is also related to or classified as benzothiazoles .
The molecule CC(C(=O)O)NCCCC[C@@H](C(=O)O)N is a L-lysine derivative formed during the reaction between methylglyoxal and protein. CEL is a homologue of N(epsilon)-(carboxymethyl)lysine (CML), an advanced glycation end-product that is formed on reaction of glyoxal or glycolaldehyde with protein and on oxidative cleavage of fructoselysine, the Amadori adduct formed on glycation of protein by glucose. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O is a quinolone and a secondary alcohol. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an antiglaucoma drug, an anti-arrhythmia drug and a sympatholytic agent. It is a conjugate base of a carteolol(1+).
The molecule CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(=O)C4=CC=CC=C4)O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzoylsuccinic acid.
The molecule C=1(C=C(C(=C(C1)OC)Br)OC)CC=2C(=NC(=NC2)N)N C=1(C=C(C(=C(C1)OC)Br)OC)CC=2C(=NC(=NC2)N)N is an aminopyrimidine that is 2,4-diaminopyrimidine in which the hydrogen at position 5 has been replaced by a 4-bromo-3,5-dimethoxybenzyl group. It has the role of antiinfective agent . It has the role of antibacterial drug . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It is also related to or classified as bromobenzenes , aminopyrimidine , methoxybenzenes .
The molecule [H][C@@]1(CCc2c(C)ccc(O)c2O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H] [H][C@@]1(CCc2c(C)ccc(O)c2O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H] is A seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4. It is also related to or classified as seco-androstane .
The molecule CC/C=C\\C/C=C\\C=C\\[C@@H](CCCCCCCC(=O)[O-])OO is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate that has R configuration at the chiral centre. It is a conjugate base of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.
The molecule CCC[C@H](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)O is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyhexanoyl-CoA.
The molecule CC1=C[C@H]([C@@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O is a member of the class of 1-benzofurans isolated from Sorocea muriculata that has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a member of resorcinols, a member of 1-benzofurans and an aromatic ketone.
The molecule CC1=CN(C(=O)NC1C2=C(C(=NC(=O)N2[C@H]3C[C@@H]([C@H](O3)CO)O)N)O)[C@H]4C[C@@H]([C@H](O4)CO)O is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.
The molecule C[C@H]1[C@H]([C@H]([C@@H](C(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 is dianion of GDP-L-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GDP-L-fucose.
The molecule CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC=CC=C1 is a racemate composed of equal amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has a role as a drug metabolite, a xenobiotic metabolite, a cholinergic antagonist, an anti-ulcer drug, a cholecystokinin antagonist, a gastrointestinal drug, a delta-opioid receptor agonist and an opioid analgesic. It contains a (R)-proglumide and a (S)-proglumide.