jablonkagroup/chebi_20 huggingface dataset:
SMILES: COC1=CC(=CC(=C1OC(=O)[C@H](CC(=O)O)O)OC)/C=C/C(=O)O
The molecule is the 4-O-(S)-malate derivative of sinapic acid. It derives from a (S)-malate(2-). It is a conjugate acid of a sinapoyl (S)-malate(2-).
SMILES: C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C(=O)[O-])/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)[O-])\\C)\\C
The molecule is a dicarboxylic acid dianion derived from 4,4'-diapolycopen-4,4'-dioic acid. Major structure at pH 7.3, It is a conjugate base of a 4,4'-diapolycopenedioic acid.
SMILES: C(/C(=C/C(=O)C(=O)[O-])/C(=O)[O-])C(=O)[O-]
The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate, The major species at pH 7.3. It is a conjugate base of a (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid.
SMILES: CC(CCCC(=O)O)O
The molecule is a medium-chain fatty acid that is hexanoic acid substituted at position 5 by a hydroxy group. It has a role as a human urinary metabolite. It is an (omega-1)-hydroxy fatty acid and a medium-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-hydroxyhexanoate.
SMILES: C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.[Ru+2]
The molecule is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,7-diphenyl-1,10-phenanthroline units. It has a role as a fluorochrome.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCCC)O
The molecule is a beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
SMILES: C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3C4=CNC5=CC=CC=C54)C(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of chromopyrrolic acid; major microspecies at pH 7.3. It is a conjugate base of a chromopyrrolic acid.
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](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@H](CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)N)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)O)(C(=O)O)O)[C@@H](CO)O)O)O
The molecule is an oligosaccharide derivative that is a dodecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 26 lipopolysaccharide (LPS) core region.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC1[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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)NC(=O)C)OCCCCCCCCCCCCCCCC
The molecule is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched nonasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
SMILES: C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
The molecule is a macrolide antibiotic used to treat potentially life-threatening fungal infections. It has a role as an antiprotozoal drug and a bacterial metabolite. It is a macrolide antibiotic, a polyene antibiotic and an antibiotic antifungal drug.
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)CCC4=CC=CC=C4)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-phenylpropanoic acid. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 3-phenylpropanoyl-CoA(4-).
SMILES: C1CCC(CC1)C(=O)O
The molecule is a monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. It is a conjugate acid of a cyclohexanecarboxylate.
SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO
The molecule is a poly(ethylene glycol) derivative that is poly(ethylene glycol) in which one of the terminal hydroxy groups has been converted into the corresponding p-(2,4,4-trimethylpentan-3-yl)phenyl ether. It has a role as a nonionic surfactant.
SMILES: C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CC=C(C=C3)Cl
The molecule is a member of the class of coumarins that is coumarin substituted by a 4-chlorophenyl group at position 3. It is a member of coumarins and a member of monochlorobenzenes. It derives from a coumarin.
SMILES: CCCCCCCC/C=C\\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z)-docosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z)-docosadienoyl-CoA.
SMILES: C([C@H]([C@H](C=O)O)O)OP(=O)(O)O
The molecule is an erythrose phosphate that is D-erythrose carrying a phosphate group at position 4. It is an intermediate in the pentose phosphate pathway and Calvin cycle. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a D-erythrose. It is a conjugate acid of a D-erythrose 4-phosphate(2-).
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
The molecule is a myo-inositol tetrakisphosphate having the four phosphate groups at the 1-, 4-, 5- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-).
SMILES: CC(CC/C=C(\\C)/CCCC(C)C(CC=C(C)C)O)C[C@H]([C@H](CO)N)O
The molecule is an amino alcohol that is 2-aminooctadeca-8,16-diene-1,3,14-triol substituted by methyl groups at positions 5, 9, 13 and 17 (the 2S,3R,8E stereoisomer). It has a role as a metabolite. It is a sphingoid and an amino alcohol.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[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)COP(=O)([O-])OCC(CO)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a triply-charged organophosphate oxoanion obtained by deprotonation of the free phosphate and diphosphate OH groups of 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)NC(=O)C)O
The molecule is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Capsular polysaccharide of Streptococcus suis serotype 1/2.
SMILES: CSCC[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)O)NC(=O)[C@H](CC(=O)O)N
The molecule is an eight-membered oligopeptide consisting of Asp, Tyr, Met, Gly, Trp, Met, As and Phe-NH2 residues joined in sequence. It has a role as a human metabolite, a rat metabolite and a mouse metabolite. It is an oligopeptide and a peptidyl amide.
SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O
The molecule is a beta-lactam that is azetidin-2-one which is substituted at 1, 3, and 4 by p-fluorophenyl, 3-(p-fluorophenyl)-3-hydroxypropyl, and 4-hydroxyphenyl groups, respectively (the 3R,3'S,4S enantiomer). It has a role as an anticholesteremic drug, an antilipemic drug and an antimetabolite. It is a member of azetidines, an organofluorine compound and a beta-lactam.
SMILES: [SH3+].[SH3+].[SH3+].[SH3+].[Fe].[Fe].[Fe].[Fe]
The molecule is an Fe4S4 iron-sulfur cluster in which each sulfur is attached to three of the iron atoms. It has a role as a cofactor.
SMILES: C1=C(C=[N+](C=C1C(=O)[S-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O
The molecule is an organophosphate oxoanion obtained by deprotonation of the sulfanylcarbonyl and phosphate OH groups of 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is a conjugate base of a 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate.
SMILES: C(=O)C(C(=O)[O-])O
The molecule is the conjugate base of 2-hydroxy-3-oxopropanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-3-oxopropanoic acid.
SMILES: CCCCC/C=C/C=C/C(=O)O
The molecule is a polyunsaturated fatty acid that is decanoic acid (capric acid) which has been dehydrogenated to introduce double bonds with E configuration at positions 2-3 and 4-5. It is a medium-chain fatty acid and a polyunsaturated fatty acid.
SMILES: C1=C(C=C(C(=C1O)C2=C(C=C(C=C2OC3=C(C=C(C=C3OC4=C(C=C(C=C4O)O)O)O)O)O)O)O)O
The molecule is a phlorotannin that consists of biphenyl-2,2',4,4',6-pentol substituted by a 2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy substituent at position 6'. Isolated from the marine brown alga Ecklonia cava, it exhibits anti-allergic, antioxidant and hypoglycemic activities. It has a role as a metabolite, an antioxidant, an anti-allergic agent and a hypoglycemic agent. It is a phlorotannin and an aromatic ether. It derives from a phloroglucinol.
SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)N)O)O
The molecule is a monosaccharide derivative that is the carboxamide of beta-D-glucuronic acid It is a monosaccharide derivative and a monocarboxylic acid amide. It derives from a beta-D-glucuronic acid.
SMILES: CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N
The molecule is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an L-cystein-S-yl group at position 6 (6R). It is a leukotriene, an amino dicarboxylic acid, a secondary alcohol, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene E4(1-).
SMILES: C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N
The molecule is a dipeptide formed from L-alanyl and L-histidine residues. It has a role as a metabolite. It is a tautomer of an Ala-His zwitterion.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 32:1 in which the acyl groups specified at positions 1 and 2 are oleoyl and myristoyl respectively. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from an oleic acid.
SMILES: CCCCC[C@H]1[C@@H](O1)C(/C=C\\CCCCCCCC(=O)O)O
The molecule is an epoxy fatty acid that is (9Z)-11-hydroxyoctadecenoic acid in which the epoxy group is located across positions 12 and 13. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, an octadecanoid, a hydroxy fatty acid, a long-chain fatty acid and a monounsaturated fatty acid. It is a conjugate acid of an 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-).
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N
The molecule is a tripeptide composed of L-tryptophan, L-aspartic acid, and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-tryptophan, a L-aspartic acid and a L-serine.
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)[O-])C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH+](C)C)O
The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the tertiary amino group of 15-demethylaclacinomycin T. It is a tautomer of a 15-demethylaclacinomycin T.
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCC/C=C\\CCCCCCCC)O)O
The molecule is an N-icosenoylphytosphingosine in which the double bond is located at position 11 (the Z-geoisomer). It derives from an (11Z)-icos-11-enoic acid.
SMILES: C=C(C=O)[C@H]1C[C@@H](C(=C1C=O)CO)OC(=O)/C=C\\C2=CC=C(C=C2)O
The molecule is an iridoid monoterpenoid that is cyclopentene substituted by a formyl group at position 3, a hydroxymethyl group at position 2, 3-oxopropen-2yl group at position 4 and a cis-4-coumaroyloxy moiety at position 1 (the 1S,4R stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cinnamate ester, an iridoid monoterpenoid and a member of phenols. It derives from a cis-4-coumaric acid.
SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O
The molecule is conjugate base of biochanin A arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a biochanin A.
SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.Cl
The molecule is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of its trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It contains an irinotecan(1+).
SMILES: C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@H](C[C@]1(OC2)C)O)C)O
The molecule is a cyclic ether that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on the same side of the 6-membered ring. It is a cyclic ether, a tertiary alcohol, a secondary alcohol, a 6-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a phaseic acid.
SMILES: C(CSC[C@@H](C(=O)O)N)N
The molecule is a cysteine derivative that is the S-(2-aminoethyl) analogue of L-cysteine; reported to have cytotoxic effects. It has a role as a protein synthesis inhibitor, a metabolite and an EC 5.4.3.2 (lysine 2,3-aminomutase) inhibitor. It is a non-proteinogenic L-alpha-amino acid and a L-cysteine thioether.
SMILES: C/C(=C/C(=O)O)/C(=O)O
The molecule is a dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position. It has a role as a human metabolite. It derives from a maleic acid. It is a conjugate acid of a citraconate(2-).
SMILES: C1CC[NH2+][C@@H](C1)C(=O)[O-]
The molecule is the zwitterion of L-pipecolic acid formed by proton transfer from the carboxy group to nitrogen; major species at pH 7.3. It is a tautomer of a L-pipecolic acid.
SMILES: COC1=CC=C(C=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)O)O)OC
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a 4-methoxyphenyl group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is an aromatic ether, a member of catechols and a member of dibenzofurans.
SMILES: CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)CC=C(C)C)C3=C(C=C(C=C3)O)O)O)C
The molecule is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4' and prenyl groups at positions 3 and 6. Isolated from Morus nigra, it exhibits antibacterial and cytotoxic activities. It has a role as an antibacterial agent, an antineoplastic agent and a plant metabolite.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)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)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)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)NC(=O)C)O)NC(=O)C)NC(=O)C
The molecule is a polyprenyl glycosyl phosphate consisting of the trisaccharide alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of an alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O
The molecule is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(1-).
SMILES: C1(C(C(C2C(C1O)O2)O)O)O
The molecule is an epoxide resulting from the epoxidation of the double bond of a conduritol. It is a cyclitol, an epoxide and a tetrol. It derives from a conduritol.
SMILES: C/C=C\\1/CN2[C@H]3C[C@@H]1[C@@H]4[C@@H]2C[C@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC
The molecule is a monoterpenoid indole alkaloid with formula C30H34N2O5. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, an organic heterohexacyclic compound and a benzoate ester. It derives from a 3,4,5-trimethoxybenzoic acid.
SMILES: CC1=C[C@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C
The molecule is a member of the cadinene family of sesquiterpenes having a 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene skeleton with 1S,4aR,8aS-stereochemistry. It is isolated from the essential oils of several plant species. It has a role as a plant metabolite. It is a cadinene and a polycyclic olefin.
SMILES: CNC1CCC(CC1)N(CC2=CC(=CC=C2)C3=CC=NC=C3)C(=O)C4=C(C5=CC=CC=C5S4)Cl
The molecule is a member of the class of 1-benzothiophenes that is 3-chloro-1-benzothiophene-2-carboxamide in which the amide nitrogen is substituted by trans-4-(methylamino)cyclohexyl and 3-(pyridin-4-yl)benzyl groups. A smoothened (Smo) receptor agonist that antagonizes cyclopamine action at the Smo receptor. Activates the Hedgehog signaling pathway in a Patched independent manner. It has a role as a SMO receptor agonist. It is a member of 1-benzothiophenes, an organochlorine compound, a biaryl, a phenylpyridine, a tertiary carboxamide and a secondary amino compound.
SMILES: CCCCNC(=O)[C@H](C)NC(=O)CC1=CC=CS1
The molecule is an L-alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and 2-thienylacetic acid. It is a member of thiophenes, a L-alanine derivative and a secondary carboxamide.
SMILES: CCCC(CCO)S
The molecule is an alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. It has a role as a flavouring agent, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkanethiol. It derives from a hydride of a hexane.
SMILES: C[C@@H]1[C@H](C[C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O
The molecule is a CDP-3,6-dideoxy-D-mannose in which the anomeric centre of the sugar component has alpha-configuration. It derives from an alpha-tyvelopyranose. It is a conjugate acid of a CDP-3,6-dideoxy-alpha-D-mannose(2-).
SMILES: CC/C=C\\CCOC(=O)C
The molecule is an acetate ester that results from the formal condensation of acetic acid with (Z)-hex-3-en-1-ol. It has a role as a metabolite. It is an acetate ester and an olefinic compound. It derives from a (Z)-hex-3-en-1-ol and an acetic acid.
SMILES: CC1=CC=CC=C1[N+](=O)[O-]
The molecule is a mononitrotoluene that is toluene carrying a nitro substituent at position 2. It has a role as an environmental contaminant and a carcinogenic agent.
SMILES: C[N+](=C(N)NCCC[C@@H](C(=O)[O-])[NH3+])C
The molecule is an alpha-amino-acid cation that is the conjugate acid of N(omega),N(omega)-dimethyl-L-arginine, arising from deprotonation of the carboxy group and protonation of the primary amino and imino groups; major species at pH 7.3. It is a conjugate acid of a N(omega),N(omega)-dimethyl-L-arginine.
SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
The molecule is an organoammonium salt obtained by combining flunixin with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine for treatment of horses, cattle and pigs. It has a role as an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It contains a flunixin(1-).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)CCC5=C3C=CC(=C5)O
The molecule is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 17-O-(beta-D-glucuronide).
SMILES: CC(C(=O)CCCCCC(=O)O)N
The molecule is the 8-amino-7-oxo derivative of nonanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a 7-oxo monocarboxylic acid and an amino acid. It derives from a nonanoic acid. It is a conjugate acid of an 8-amino-7-oxononanoate. It is a tautomer of an 8-amino-7-oxononanoic acid zwitterion.
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
The molecule is a UDP-N-acetylmuramoyl-L-alanyl-D-glutamate in which the muramoyl fragment has alpha-configuration at its anomeric centre It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate(4-).
SMILES: CC/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O
The molecule is a 14-HDoHE in which the stereocentre at position 14 has R-configuration. It is a conjugate acid of a (14R)-HDoHE(1-). It is an enantiomer of a (14S)-HDoHE.
SMILES: C[C@H](/C=C/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C
The molecule is a 3-hydroxy steroid that is (22E)-19,24-dinorcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.