anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H](C(=O)[O-])OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of (S)-haloxyfop. It is a conjugate base of a (S)-haloxyfop. It is an enantiomer of a haloxyfop-P(1-).
The molecule CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)N is a twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Val-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34165[22-33] fragment of mating hormone A-factor 1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoic acid. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA(4-).
The molecule C(CC(=O)N)[C@@H](C(=O)O)NC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O is a hexitol derivative that is D-mannitol in which the hydroxy group at position 1 is replaced by the alpha-amino group of L-glutamine. It is produced in crown gall tumours induced in a wide range of dicotyledenous plants by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a hexitol derivative, a dicarboxylic acid monoamide, a secondary amino compound, an amino acid opine, a non-proteinogenic L-alpha-amino acid and a L-glutamine derivative. It derives from a D-mannitol.
The molecule C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](COP(=O)(O)O)[C@H](C3)O)=O)=O C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](COP(=O)(O)O)[C@H](C3)O)=O)=O is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase. It has the role of eukaryotic metabolite . Its functional parent is 5-hydroxymethyluracil . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate .
The molecule CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)O)C(=O)O is a mycolic acid produced by Mycobacterium tuberculosis, the structure of which is tetracosanoic acid substituted at the alpha-carbon by a C55 chain which incorporates a hydroxy group at C-1, a cyclopropyl ring fused onto the C-16-C-17 bond, an oxo group at C-35 and a methyl group at C-36. It has a role as an antigen.
The molecule C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O is a sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery. It is a sulfonamide, a member of 1,3-thiazoles, a dicarboxylic acid monoamide and a sulfonamide antibiotic. It derives from a phthalic acid.
The molecule CCCCCC1C(C/C(=C(\C\C(=C(\[H])/CCCCCCC(=O)OC)\[H])/[H])/[H])O1 CCCCCC1C(C/C(=C(\C\C(=C(\[H])/CCCCCCC(=O)OC)\[H])/[H])/[H])O1 is 13-(3-pentyl-2-oxiranyl)-(8Z,11Z)-8,11-tridecadienoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .
The molecule O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO is A trisaccharide consisting of two beta-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is lactose . Its functional parent is beta-(1->3)-galactobiose . It is also related to or classified as trisaccharide .
The molecule CNC(=O)NC(=S)NC(=O)C1=CC=CC=C1Cl CNC(=O)NC(=S)NC(=O)C1=CC=CC=C1Cl is 2-chloro-N-[(methylcarbamoylamino)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CCCC[N+](CCCC)(CCCC)CCCC.[Br-] is a tetrabutylammonium salt with bromide as the anionic counterpart. It is an organic bromide salt and a tetrabutylammonium salt.
The molecule C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC(=C(C=C5)O)O is a catechol resulting from the hydrolysis of one of the two methylene acetal groups in (+)-sesamin. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. It is a member of benzodioxoles, a lignan, a catechol and a furofuran. It derives from a (+)-sesamin.
The molecule CSCCC(C(C(=O)O)O)C(=O)O is a 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of a 3-(2-methylthioethyl)malate(2-).
The molecule C#CCCCCCCC#C C#CCCCCCCC#C is deca-1,9-diyne. It is also related to or classified as alkadiyne  . It is also related to or classified as terminal acetylenic compound  .
The molecule OC(C(O)C(O)C=N)C(O)C OC(C(O)C(O)C=N)C(O)C is A tetrol consisting of 1-iminohexane with four hydroxy substituents placed at positions 2, 3, 4 and 5. It is also related to or classified as aldimine  . It is also related to or classified as tetrol .
The molecule CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively; major species at pH 7.3. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It derives from a 1-O-octadecyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine.
The molecule C#CCCC#C C#CCCC#C is hexa-1,5-diyne. It is also related to or classified as alkadiyne  . It is also related to or classified as terminal acetylenic compound  .
The molecule C(CC[NH+]=C(N)N)C[NH2+]CCC[NH3+] is a guanidinium ion obtained by protonation of the guanidino as well as the primary and secondary amino functions of N(1)-aminopropylagmatine; major species at pH 7.3. It is a conjugate acid of a N(1)-aminoaminopropylagmatine.
The molecule N1([O])C(C(CC1(C)C)CN)(C)C N1([O])C(C(CC1(C)C)CN)(C)C is 3-(aminomethyl)-PROXYL. Its functional parent is PROXYL . It is also related to or classified as primary amine  . It is also related to or classified as pyrrolidines , aminoxyls .
The molecule CN1C=NC(=C1C(=N)[Se])N is a member of the class of imidazoles bearing methyl, amino and selenocarboxamido substituents at positions 1, 4 and 5 respectively. It is a member of imidazoles, an aromatic amine and an organoselenium compound.
The molecule C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](CO)[C@H](C3)O)=O)=O C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](CO)[C@H](C3)O)=O)=O is A pyrimidine 2'-deoxyribonucleoside having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase. It has the role of eukaryotic metabolite . Its functional parent is 5-hydroxymethyluracil .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .
The molecule C[NH+](C)CCCl is an organic cation obtained by protonation of the tertiary amino function of 2-dimethylaminoethyl chloride. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-dimethylaminoethyl chloride.
The molecule CC1=CC[C@]2(C)CC[C@@]3(C)CCC(C)(C)CC3=C2CC1 CC1=CC[C@]2(C)CC[C@@]3(C)CCC(C)(C)CC3=C2CC1 is A carbotricyclic compound that is 2,3,4,4a,5,6,6a,7,10,11-decahydro-1H-cyclohepta[a]naphthalene substituted by methyl groups at positions 2, 2, 4a, 6a, and 9, respectively (the 4aR,6aS-stereoisomer). It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as carbotricyclic compound .
The molecule O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .
The molecule CN(C)CCC1=CNC2=C1C(=CC=C2)O is a tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional hydroxy substituent at position 4. A hallucinogenic alkaloid isolated in trace amounts from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has a role as a hallucinogen, a serotonergic agonist, a fungal metabolite, a human xenobiotic metabolite and a drug metabolite. It is a tryptamine alkaloid, a tertiary amino compound, a member of hydroxyindoles and a member of phenols. It derives from a N,N-dimethyltryptamine.
The molecule CSCCC(=O)C(=O)[O-] is the 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a butyrate. It is a conjugate base of a 4-methylthio-2-oxobutanoic acid.
The molecule OC(C1=CC=C(SC(C)C)C=C1)C(NCCCCCCCC)C OC(C1=CC=C(SC(C)C)C=C1)C(NCCCCCCCC)C is an aryl sulfide that is benzene substituted by 1-hydroxy-2-(octylamino)propyl and propan-2-ylsulfanediyl groups at positions 1 and 4, respectively.   It is also related to or classified as secondary alcohol  . It is also related to or classified as amino alcohol , benzenes , aryl sulfide , secondary amino compound .
The molecule [F-].CCCC[N+](CCCC)(CCCC)CCCC [F-].CCCC[N+](CCCC)(CCCC)CCCC is tetrabutylammonium fluoride. It has the role of phase-transfer catalyst . It is also related to or classified as fluoride salt , tetrabutylammonium salt .
The molecule C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)[NH3+])O is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-daunosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-beta-L-daunosamine.
The molecule CC1=CCC(CC1)C(C)(C)O is a terpineol that is propan-2-ol substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has a role as a plant metabolite.
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxotetracosanoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .
The molecule C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F is an N-alkylpiperazine that consists of piperazine bearing 2-bis(4-fluorophenyl)methoxy]ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has a role as a dopamine uptake inhibitor. It is a N-alkylpiperazine, an organofluorine compound, a tertiary amino compound and an ether. It is a conjugate base of a vanoxerine(2+).
The molecule C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O is a purine nucleoside in which xanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of xanthosines and a purines D-ribonucleoside.
The molecule [H][C@]12C[C@@]1(C)[C@@H](O)[C@]1([H])[C@@]3([H])[C@@H](CC[C@]3(C)CC[C@@]1(C)C2)C(C)C [H][C@]12C[C@@]1(C)[C@@H](O)[C@]1([H])[C@@]3([H])[C@@H](CC[C@]3(C)CC[C@@]1(C)C2)C(C)C is A diterpenoid isolated from Chloroflexus aurantiacus. It has the role of bacterial 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 C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO is N-[[(8S,9R)-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]-N,2-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O is a pentahydroxyflavone that is quercetin substituted by a methyl group at position 6. It has a role as a plant metabolite and a metabolite. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It derives from a quercetin.
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)CCC[NH3+])O is a triply-charged acyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 4-aminobutanoyl-CoA. It is a conjugate base of a 4-aminobutanoyl-CoA.
The molecule OCC1OC(O)C(O)C1O OCC1OC(O)C(O)C1O is the furanose form of any pentose. It is also related to or classified as pentose  .
The molecule CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O is ergocornine in which a single bond replaces the double bond between positions 9 and 10. It derives from an ergocornine. It derives from a hydride of an ergotaman.
The molecule CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC is a carboxylic ester obtained by formal condensation of 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylic acid with 2-propanol. It has a role as an acaricide. It derives from a carbazic acid. It derives from a hydride of a biphenyl.
The molecule C(CCCCCCCCCCCC)CCCCCCC(CC(=O)O)=O C(CCCCCCCCCCCC)CCCCCCC(CC(=O)O)=O is the 3-oxo monocarboxylic acid which has docasanoic (behenic) acid as the parent acid. Its functional parent is docosanoic acid . It is also related to or classified as 3-oxo monocarboxylic acid .
The molecule CCOC(C)C(=O)C(O)O is a butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position. It has a role as an antiinfective agent. It is a butanone and an aldehyde hydrate.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(C(=O)[O-])O 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 [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] [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] 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 C=1(C=C(C=CC1O)NC(=O)C)SCC(C(O)=O)N C=1(C=C(C=CC1O)NC(=O)C)SCC(C(O)=O)N 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 C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC)[C@H](C)CO C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC)[C@H](C)CO 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 C1=CC(=CC=C1OCC(COC(=O)N)O)Cl 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 C(CCN)CCN.Cl.Cl is a hydrochloride resulting from the reaction of cadaverine with 2 mol eq. of hydrogen chloride. It contains a cadaverine(2+).
The molecule COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO 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 C1(C(=O)NC(=O)N1)NC(=O)N 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 CCCCCCCCCC(CCCCCCCC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCC 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 CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](CO)O 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 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 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 C(C(=O)[O-])S.[Na+] 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 COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(C=C1)=C2[C@@]34CCN5C COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(C=C1)=C2[C@@]34CCN5C 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 NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O 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 N1C(N=C2C(C1=O)=NC=C(N2CCO)C)=O N1C(N=C2C(C1=O)=NC=C(N2CCO)C)=O 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 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 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 C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N 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 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 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 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 C1=CC=C(C=C1)CCNC(=O)CN2C3=CC=CC=C3C(=O)C2=O C1=CC=C(C=C1)CCNC(=O)CN2C3=CC=CC=C3C(=O)C2=O 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 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 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 CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O is 3-oxotetracosanoic acid. Its functional parent is tetracosanoic acid . It is also related to or classified as 3-oxo monocarboxylic acid .
The molecule COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(C=C1)=C2[C@@]34CC[NH+]5C COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(C=C1)=C2[C@@]34CC[NH+]5C 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 CC1(CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)O)O)O)O 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 CNc1cc[nH]c(=O)n1 CNc1cc[nH]c(=O)n1 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 .