jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O
The molecule is a second-generation cephalosporin antibiotic with {[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and 2-(aminomethyl)phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is effective against many coliforms, including Escherichia coli, Klebsiella, Enterobacter and Proteus, and most strains of Salmonella, Shigella, Hemophilus, Citrobacter and Arizona species. It has a role as an antibacterial drug.
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]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)O)CO)O)O)O)O)O
The molecule is a flavone C-glycoside that is 5,7,4'-trihydroxy-3'-methoxyflavone substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 8. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a flavone C-glycoside, a trihydroxyflavone, a monomethoxyflavone and a disaccharide derivative.
SMILES: CCCC[C@H](C)[C@H](CC(=O)O)O
The molecule is a hydroxy fatty acid that is caprylic (octanoic) acid substituted at positions 3 and 4 by hydroxy and methyl grous respectively. It is a branched-chain fatty acid, a medium-chain fatty acid and a hydroxy fatty acid. It derives from an octanoic acid.
SMILES: CC1CCCCCC/C=C\\CCCCCCCC(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O1)COC(=O)C)O)O)COC(=O)C
The molecule is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466. It is a sophorolipid and a lactone.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA(4-).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@H](C4=CC(=O)CC[C@]34C)O
The molecule is a 6beta-hydroxy steroid that is androst-4-ene-3,17-dione substituted by a beta-hydroxy group at position 6. It is a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17-oxo steroid. It derives from an androst-4-ene-3,17-dione.
SMILES: C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)C(=O)[O-])O)O
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-O-caffeoylglucaric acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a carbohydrate acid derivative anion. It is a conjugate base of a 2-O-caffeoylglucaric acid.
SMILES: C[C@@H](CC1=CC=CC=C1)N(C)CC2=CC=CC=C2
The molecule is dextroamphetamine in which the the hydrogens attached to the amino group are substituted by a methyl and a benzyl group. A sympathomimetic agent with properties similar to dextroamphetamine, it is used as its hydrochloride salt in the treatment of obesity. It has a role as a sympathomimetic agent, a dopamine uptake inhibitor, an appetite depressant and an adrenergic uptake inhibitor. It is a tertiary amine and a member of amphetamines.
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is an N-octadecenoylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of oleic acid with the amino group of sphinganine-1-phosphocholine. It has a role as a mouse metabolite and a rat metabolite. It derives from an oleic acid.
SMILES: C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O
The molecule is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-L-arabinofuranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-arabinofuranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-L-arabinofuranose and a (+)-taxifolin.
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@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)NC(=O)C)O)O)O
The molecule is a branched pentasaccharide derivative consisting of an alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide backbone onto which are linked two alpha-alpha-L-fucosyl residues, one (1->2) onto the central galactose residue and the other (1->3) onto the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: CC(=O)CC[C@H](CO)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O
The molecule is an organic anion obtained by selective deprotonation of the 2-hydroxy group of (2S)-versicolorone. It is a conjugate base of a (2S)-versicolorone. It is a conjugate acid of a (2S)-versicolorone(2-).
SMILES: CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O
The molecule is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 19,20-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoate.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a cholestanoid that is 5alpha-cholestan-3beta-ol carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a cholestanoid, a 7-oxo steroid and a 3beta-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C
The molecule is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying formyl and methyl substituents at position 4. It has a role as a human metabolite. It is a cholestanoid and a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid.
SMILES: C1OC2=C(O1)C=C(C=C2)C(C(=O)O)O
The molecule is a 2-hydroxy monocarboxylic acid that is mandelic acid in which positions 3 and 4 on the benzene ring are substituted by a methylenedioxy group. It has a role as a metabolite. It is a 2-hydroxy monocarboxylic acid and a member of benzodioxoles. It derives from a mandelic acid.
SMILES: C1=CC2=C(C(=C1)Cl)NC=C2CC(=N)C(=O)O
The molecule is a zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of the imino tautomer of 7-chloro-alpha,beta-didehydrotryptophan. It is a conjugate acid of a 2-imino-3-(7-chloroindol-3-yl)propionate(1-). It is a tautomer of a 7-chloro-alpha,beta-didehydrotryptophan.
SMILES: CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)C(CC(C)C)OC(=O)C)OC)C(=O)OC(C2O)C4=C(C(=CC(=C4)C)O)C(=O)C5=C(C=CC(=C5OC)C(CC(C)C)O)O
The molecule is a dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a Penicillium metabolite. It is an acetate ester, an aromatic ether, a member of benzophenones, a dibenzodioxonine, a lactone, a polyphenol and a secondary alcohol.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.
SMILES: C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)(O)O
The molecule is the open chain form of L-tagatose 6-phosphate It is a conjugate acid of a keto-L-tagatose 6-phosphate(2-). It is an enantiomer of a keto-D-tagatose 6-phosphate.
SMILES: CCCCCCCC/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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooleic acid. It is a long-chain 3-oxo-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an oleic acid. It is a conjugate acid of a 3-oxooleoyl-CoA(4-).
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
The molecule is an optically active form of 1,2-distearoylphosphatidylethanolamine having (R)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (S)-1,2-distearoylphosphatidylethanolamine. It is a tautomer of a (R)-1,2-distearoylphosphatidylethanolamine zwitterion.
SMILES: C1CSS[C@@H]1CCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
The molecule is a lipoyl-AMP in which the lipoyl moiety has (R)-configuration. It derives from a (R)-lipoic acid. It is a conjugate acid of a (R)-lipoyl-AMP(1-).
SMILES: CN1CC[C@@]23C(=O)C[C@@H](/C(=C\\CO)/C1)C4=C2N(C(=O)C=C4)C5=CC=CC=C35
The molecule is a monoterpenoid indole alkaloid with formula C22H22N2O3, isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an olefinic compound, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and a cyclic ketone.
SMILES: C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C
The molecule is a steroid acid anion that is the conjugate base of (25S)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5alpha,25S)-3-oxocholestan-26-oic acid.
SMILES: COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at bpositions 1 and 5 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
SMILES: CCCCC[C@H]1[C@@H](O1)[C@H](/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O
The molecule is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate that is the conjugate base of 13(S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid.
SMILES: C=CC(CCCCCCCC(=O)O)O
The molecule is a hydroxy monounsaturated fatty acid that is undec-10-enoic acid which is substituted by a hydroxy group at position 9. It has been isolated from the leaves of Corchorus olitorius, also known as the medicinal foodstuff moroheiya. It is a secondary alcohol, a hydroxy monounsaturated fatty acid, an olefinic fatty acid and a medium-chain fatty acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)OC(=O)C)OC)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)O)O
The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC[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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA, a (R)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA(4-).
SMILES: CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)[O-])C(=O)N[C@@H](CCCN(C(=O)C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=O)N(C2=O)C)O)O)O)C(=O)O)N)[O-]
The molecule is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin delta1. It is a conjugate base of a desferrialbomycin delta1.
SMILES: C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@@]6(C(=O)C=CO6)C)O
The molecule is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin and a member of furans.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from a (10Z,13Z,16Z)-docosatrienoic acid and a linoleic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O
The molecule is a galactosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a henicosanoic acid and a sphinga-4E,14Z-dienine.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CC([C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)O)O)O)O
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-N-acetyltunicamine-uracil. It has a role as a bacterial metabolite. It is a conjugate base of an UDP-N-acetyltunicamine-uracil.
SMILES: CC1=CC(=CC2=C1C=CC(=C2C(=O)O)[O-])OC
The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2, 5 and 7 by hydroxy, methyl and methoxy groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite.
SMILES: CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)NC
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of ethametsulfuron with methanol. A herbicide used for the control of broad-leaved weeds in oil seed rape and fodder rape. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a diamino-1,3,5-triazine, a N-sulfonylurea, an aromatic ether, a benzoate ester and a methyl ester. It derives from an ethametsulfuron.
SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3)CN(CC(=O)O)CC(=O)O)O)O
The molecule is a dihydroxyanthraquinone compound in which the hydroxy groups are at C-1 and C-2 and which has a bis[(carboxymethyl)amino]methyl substituent at the 3-position. It has a role as a colorimetric reagent. It is a dicarboxylic acid and a dihydroxyanthraquinone.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
The molecule is a purine ribonucleoside 5'-tetraphosphate having adenine as the nucleobase. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-tetraphosphate. It is a conjugate acid of an adenosine 5'-tetraphosphate(5-).
SMILES: CCCCCCCCC(=O)[O-]
The molecule is a medium-chain fatty acid anion that is the conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a nonanoic acid.
SMILES: CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
The molecule is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
SMILES: C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
The molecule is the open chain form of D-fructose 6-phosphate. It derives from a D-fructose. It is a conjugate acid of a D-fructose 6-phosphate(2-).
SMILES: C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl
The molecule is 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema. It has a role as a diuretic and an antihypertensive agent.
SMILES: CC(C)[C@@H](CN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@H](CS)N
The molecule is a dipeptide obtained from the tetrapeptide Cys-Val-Phe-Met by reduction of the amide carbonyl groups of the Cys and Val residues. It has a role as a peptidomimetic and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor.
SMILES: CCC/C=C\\CCCCCCCC/C=C/[C@H]([C@H](CO)N)O
The molecule is a sphingoid that is sphingosine having an additional cis-double bond at position 14. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It derives from a sphingosine. It is a conjugate base of a sphinga-4E,14Z-dienine(1+).
SMILES: C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C(=C3)OC)O)OC)O)OC
The molecule is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 6 and 7, a hydroxy group at position 2, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols and a dimethoxybenzene.
SMILES: COC1=C(C(=C2C(=C1)C3(C4=CC(=C(C(=C4O2)Cl)O)OC)C5=C(C=CC(=C5)C(=O)O)C(=O)O3)Cl)O
The molecule is a fluorescein compound having chloro substituents in the 4'- and 5'-positions, methoxy substituents in the 2'- and 7'-positions and a carboxy substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)[O-])OO2)OO
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin G1.
SMILES: CCN(CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O
The molecule is a glycinyl ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an immunosuppressive agent. It derives from a cortisone.
SMILES: C[C@@]\\1([C@@H](C2=N/C1=C\\C3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(C2)N5)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-]
The molecule is octaanion of precorrin-1 arising from global deprotonation of the carboxy groups. It is a conjugate base of a precorrin-1.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)F)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CN
The molecule is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
SMILES: CCNCC.C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O
The molecule is the diethylamine salt of ceruletide. It has a role as a gastrointestinal drug and a diagnostic agent. It contains a ceruletide.
SMILES: CCCCCCCCCCCCCCCC(=O)O
The molecule is a straight-chain, sixteen-carbon, saturated long-chain fatty acid. It has a role as an EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a hexadecanoate.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->2)-beta-D-Galp.
SMILES: C1=CC=C(C(=C1)C(=O)[O-])Cl
The molecule is a chlorobenzoate carrying the chloro group at position 2. It has a role as a plant metabolite. It is a chlorobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-chlorobenzoic acid.
SMILES: CC(=O)N[C@@H](CCC=O)C(=O)O
The molecule is a glutamic semialdehyde that is L-glutamate 5-semialdehyde in which one of the hydrogens of the amino group has been replaced by an acetyl group. It is a member of acetamides and a glutamic semialdehyde. It derives from a L-glutamic 5-semialdehyde. It is a conjugate acid of a 2-acetamido-5-oxopentanoate.
SMILES: CCCCCCC/C=C\\CCCCCCCC(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-heptadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z)-heptadecenoyl-CoA(4-).
SMILES: C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=CC[C@H](C3)C(=C)C4)(C)C(=O)O
The molecule is a tetracyclic diterpenoid with formula C20H28O2 which exhibits anti-inflammatory, antibacterial, antileishmanial and wound-healing properties. It has a role as an anti-inflammatory agent, an antibacterial agent, an antileishmanial agent, a plant metabolite and a vulnerary. It is a monocarboxylic acid, a tetracyclic diterpenoid and an ent-kaurane diterpenoid.
SMILES: CCCCCCCCC1=CC=C(C=C1)OCCO
The molecule is a poly(ether) macromolecule that is polyethylene glycol in which one of the terminal hydroxy groups has been converted to the corresponding p-octylphenyl ether. A nonionic, non-denaturing detergent, it is used for solubilising membrane proteins during isolation of membrane-protein complexes. n ~ 8. It has a role as a detergent. It is an aromatic ether, a poly(ethylene glycol) derivative and a hydroxypolyether. It derives from a 4-octylphenol.
SMILES: C1=C2C=C3C(=C(C2=C(C=C1O)O)O)C(=O)C4=C(C3=O)C=C(C=C4O)O
The molecule is a member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. Isolated from Paecilomyces. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a fungal metabolite and an intercalator.