mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine(1-).
The molecule <smiles>C(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H]([NH3+])CC(=O)C(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as carbohydrate phosphate.
The molecule <smiles>CCOC(=O)CCN1C(=CC(=N1)C2=CC=C(C=C2)Cl)N</smiles> is 3-[5-amino-3-(4-chlorophenyl)-1-pyrazolyl]propanoic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>CCCC/C=C\\C/C=C\\C/C=C\\CCCCCC(=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 (9Z,12Z,15Z)-3-oxoicosatrienoic acid It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA(4-).
The molecule <smiles>CC1CCN(CC1)C2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2</smiles> is 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methyl-1-piperidinyl)-4-thiazolone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]</smiles> is a phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phthalate(1-).
The molecule <smiles>CC1=C(C=CC(=C1NS(=O)(=O)C)Cl)OCC2=NCCN2</smiles> is a sulfonamide that is N-phenylmethanesulfonamide which carries a chloro group at position 2, 4,5-dihydro-1H-imidazol-2-ylmethoxy group at position 5, and a methyl group at position 6. Its is a selective alpha-adrenoceptor agonist that is used in the treatment of urinary incontinence. It has a role as an alpha-adrenergic agonist. It is a member of monochlorobenzenes, an aromatic ether, a sulfonamide and a member of imidazoles.
The molecule <smiles>[H]C(CCCCCC)=C([H])CC(O)=O</smiles> is A decenoic acid having its double bond in the 3-position. It is also related to or classified as decenoic acid.
The molecule <smiles>C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)[NH+](C)C)O)O</smiles> is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of oxytetracycline; major species at pH 7.3. It is a zwitterion and an a tetracycline zwittterion. It is a tautomer of an oxytetracycline.
The molecule <smiles>CC(=CCNC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C</smiles> is a purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a methylthio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl sulfide. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>C(=C/C(=O)O)\\C=C(\\C(=O)O)/N</smiles> is the 2-amino derivative of muconic acid. It has a role as a mouse metabolite. It derives from a muconic acid. It is a conjugate acid of a 2-aminomuconate(2-) and a 2-ammoniomuconate(1-).
The molecule <smiles>C(C[C@H](C(=O)O)N)[C@H](CN)O</smiles> is a 5-hydroxylysine consisting of D-lysine having an (R)-hydroxy group at the 5-position. It is an enantiomer of a threo-5-hydroxy-L-lysine.
The molecule <smiles>N[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O</smiles> is 5-Deoxy-5-aminoshikimic acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CC(=NN1)C(=O)NNC(=S)NC(=O)C=CC2=CC=CC=C2Cl</smiles> is 3-(2-chlorophenyl)-N-[[[(5-methyl-1H-pyrazol-3-yl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@@H]1[C@H](CC[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)[NH+](C)C</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-alpha-D-forosamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-alpha-D-forosamine.
The molecule <smiles>CCCCc1ccc(nc1)C(O)=O</smiles> is Fusaric acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an 18-HEPE(1-) that is the conjugate base of 18(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a 18(S)-HEPE. It is an enantiomer of a 18(R)-HEPE(1-).
The molecule <smiles>CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC(CCO)CCO</smiles> is a member of the class of pyridopyrimidines that is 8-methylpyrido[2,3-d]pyrimidin-7(8H)-one carrying additional (1,5-dihydroxypentan-3-yl)amino and 2,4-difluorophenoxy substituents at positions 2 and 6 respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antirheumatic drug. It is a pyridopyrimidine, an aromatic ether, a difluorobenzene, an aromatic amine, a secondary amino compound, a primary alcohol and a diol.
The molecule <smiles>C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CO</smiles> is A nucleobase analogue that is uracil substituted with a (3-hydroxypropyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; 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). It has the role of epitope. Its functional parent is uracil. It is also related to or classified as pyrimidone, nucleobase analogue.
The molecule <smiles>CN1C=NC=C1C[C@@H](C(=O)O)N</smiles> is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a N(pros)-methyl-L-histidine zwitterion.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5S,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)C(CC1=CC=CC=C1)O</smiles> is a carboxylic ester obtained by the formal condensation of the carboxy group of 3-hydroxy-3-phenylpropionic acid with ethanol. It has a role as a metabolite. It is a carboxylic ester and a member of benzenes. It derives from a 3-hydroxy-3-phenylpropionic acid.
The molecule <smiles>CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/C3=CC=C(C=C3)N(C)C</smiles> is a cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 3-ethyl-1,3-benzothiazolium groups at either end. It has a role as a fluorochrome. It is a tertiary amine and a benzothiazolium ion.
The molecule <smiles>COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC=CC=C3</smiles> is a dimethoxyflavone that is the 5,7-dimethyl ether derivative of chrysin. It has a role as a plant metabolite. It derives from a chrysin.
The molecule <smiles>[87Rb]</smiles> is the stable isotope of rubidium with relative atomic mass 86.909184, 27.9 atom percent natural abundance and nuclear spin 3/2.
The molecule <smiles>C1=C(C([O-])=O)C[C@H]([C@@H]([C@@H]1O)O)[NH3+]</smiles> is major microspecies at pH 7.3. Its functional parent is shikimate. It is also related to or classified as zwitterion . It is also related to or classified as cyclohexenecarboxylate.
The molecule <smiles>C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(=O)OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])O</smiles> is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as arachidonoyl. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) .
The molecule <smiles>C[C@@H](C(=O)[O-])OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> 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 <smiles>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</smiles> 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 <smiles>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</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 (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 <smiles>C(CC(=O)N)[C@@H](C(=O)O)NC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O</smiles> 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 <smiles>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</smiles> 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 <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> 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 <smiles>C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O</smiles> 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 <smiles>CCCCCC1C(C/C(=C(\C\C(=C(\[H])/CCCCCCC(=O)OC)\[H])/[H])/[H])O1</smiles> 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 <smiles>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</smiles> 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 <smiles>CNC(=O)NC(=S)NC(=O)C1=CC=CC=C1Cl</smiles> 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 <smiles>CCCC[N+](CCCC)(CCCC)CCCC.[Br-]</smiles> is a tetrabutylammonium salt with bromide as the anionic counterpart. It is an organic bromide salt and a tetrabutylammonium salt.
The molecule <smiles>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</smiles> 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 <smiles>CSCCC(C(C(=O)O)O)C(=O)O</smiles> 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 <smiles>C#CCCCCCCC#C</smiles> 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 <smiles>OC(C(O)C(O)C=N)C(O)C</smiles> 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 <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> 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 <smiles>C#CCCC#C</smiles> 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 <smiles>C(CC[NH+]=C(N)N)C[NH2+]CCC[NH3+]</smiles> 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 <smiles>N1([O])C(C(CC1(C)C)CN)(C)C</smiles> 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 <smiles>CN1C=NC(=C1C(=N)[Se])N</smiles> 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 <smiles>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</smiles> 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 <smiles>C[NH+](C)CCCl</smiles> 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 <smiles>CC1=CC[C@]2(C)CC[C@@]3(C)CCC(C)(C)CC3=C2CC1</smiles> 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 <smiles>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</smiles> 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 <smiles>CN(C)CCC1=CNC2=C1C(=CC=C2)O</smiles> 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 <smiles>CSCCC(=O)C(=O)[O-]</smiles> 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 <smiles>OC(C1=CC=C(SC(C)C)C=C1)C(NCCCCCCCC)C</smiles> 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 <smiles>[F-].CCCC[N+](CCCC)(CCCC)CCCC</smiles> 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 <smiles>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</smiles> 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 <smiles>CC1=CCC(CC1)C(C)(C)O</smiles> 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 <smiles>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</smiles> 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 <smiles>C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F</smiles> 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 <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O</smiles> 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 <smiles>[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</smiles> 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 <smiles>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</smiles> 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 <smiles>CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O</smiles> 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 <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)CCC[NH3+])O</smiles> 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 <smiles>OCC1OC(O)C(O)C1O</smiles> is the furanose form of any pentose. It is also related to or classified as pentose .
The molecule <smiles>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</smiles> 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 <smiles>CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC</smiles> 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 <smiles>C(CCCCCCCCCCCC)CCCCCCC(CC(=O)O)=O</smiles> 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 <smiles>CCOC(C)C(=O)C(O)O</smiles> 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.