jablonkagroup/chebi_20 huggingface dataset:
SMILES: COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-]
The molecule is conjugate base of kaempferide arising from selective deprotonation of the 3-hydroxy group. It is a conjugate base of a kaempferide.
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=CC3=CC(=C(C=C23)O)OC)CO)CO)O
The molecule is a lignan that consists of 7,8-dihydronaphthalen-2-ol substituted by a 4-hydroxy-3-methoxyphenyl group at position 8, hydroxymethyl groups at positions 6 and 7 and a methoxy group at position 3 (the 7R,8S stereoisomer). Isolated from Vitex negundo, it exhibits inhibitory activity against lipoxygenase. It has a role as a lipoxygenase inhibitor and a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols.
SMILES: C1=CC(=CC(=C1)O)C(CO)C(=O)O
The molecule is a hydroxy monocarboxylic acid that is propionic acid substituted by a hydroxy group at position 3 and a 3-hydroxyphenyl group at position 2. It is a metabolite of flavonoids and has been identified as one of the major phenolic acids in human urine. It has a role as a human xenobiotic metabolite. It is a hydroxy monocarboxylic acid and a member of phenols. It derives from a propionic acid.
SMILES: CCCCCCCCCCCCC/C=C/C(=O)[O-]
The molecule is a straight-chain unsaturated fatty acid anion that is the conjugate base of (E)-hexadec-2-enoic acid, obtained by deprotonation of the carboxy group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a straight-chain fatty acid anion. It is a conjugate base of an (E)-hexadec-2-enoic acid.
SMILES: CCCCC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCC(=O)[O-])O
The molecule is an icosanoid anion anion that is the conjugate base of 12(S)-HETrE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HETrE.
SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C
The molecule is a monocarboxylic acid amide that is used (as its tosylate monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a platelet aggregation inhibitor. It is a monocarboxylic acid amide, a chloropyridine, a thiazolopyridine and a tertiary amino compound. It is a conjugate base of an edoxaban(1+).
SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C
The molecule is a dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent and a vasodilator agent. It is a C-nitro compound, a dihydropyridine, an ethyl ester, a diester, a member of dicarboxylic acids and O-substituted derivatives and a methyl ester.
SMILES: CC(C)([C@H](C(=O)O)N1C=CN=C1CC2=CC=CC=C2)S
The molecule is a monocarboxylic acid that is D-penicillamine in which the amino group has been replaced by a consisting 2-benzyl-1H-imidazol-1-yl moiety. It is a member of imidazoles, a monocarboxylic acid, a thiol and a non-proteinogenic alpha-amino acid. It derives from a D-penicillamine.
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)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate.
SMILES: CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O
The molecule is a 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 17beta positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with delayed bone growth. It has a role as an anabolic agent. It is a tertiary alcohol and a 17beta-hydroxy steroid.
SMILES: CSCCC/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]
The molecule is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of any (E)-1-(glycyl-L-cystein-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3.
SMILES: C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a monosaccharide derivative that is (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol having an alpha-D-glucosyl residue attached at position 4. It has a role as a metabolite. It is a monosaccharide derivative and an alpha-D-glucoside. It derives from an alpha-D-glucose and a duvoglustat.
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)C4=CC=C(O4)[O-])O
The molecule is an acyl-CoA oxoanion that is the pentaanion of 5-hydroxy-2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxyfuran moiety. It is a conjugate base of a 5-hydroxy-2-furoyl-CoA.
SMILES: CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C(C3=CC2=O)(C)C)O)C
The molecule is a diterpenoid that is podocarpa-5,8,11,13-tetraen-7-one substituted by hydroxy groups at positions 3 and 12 and a methyl group at position 13 (the 3beta stereoisomer). Isolated from Securinega suffruticosa, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enone, a carbotricyclic compound, a secondary alcohol, a member of phenols, a diterpenoid and an aromatic ketone.
SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
The molecule is a dipeptide that is the N-(beta-alanyl) derivative of L-histidine. It has a role as an anticonvulsant, an antioxidant, an antineoplastic agent, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine zwitterion.
SMILES: CCC(C)CCCCCCCCCCCCC(=O)O
The molecule is a methyl-branched fatty acid that is hexadecanoic acid (palmitic acid) substituted by a methyl group at position 14. It has a role as a plant metabolite and a mammalian metabolite. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid.
SMILES: CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCC)O
The molecule is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-O-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine; major species at pH 7.3. It derives from a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine.
SMILES: CCC(C(=O)CC)O
The molecule is a hexanone that is hexan-3-one substituted by a hydroxy group at position 4. It is a secondary alcohol, a secondary alpha-hydroxy ketone and a hexanone.
SMILES: C1[C@H]([C@@H](C([C@@H]([C@H]1N=C(N)N)O)O)O)N=C(N)N
The molecule is an amino cyclitol that is streptidine in which the hydroxy group between the two guanidino groups is replaced by hydrogen. It is an amino cyclitol, a member of guanidines and a triol. It derives from a streptidine.
SMILES: C([C@@H]1[C@H]([C@H](C(O1)N)O)O)OP(=O)(O)O
The molecule is a ribose monophosphate having the phosphate group at the 5-position and an amino group in place of hydroxy at the anomeric centre. It is a ribose monophosphate and a ribosylamine. It is a conjugate acid of a 5-phosphonato-D-ribosylaminium(1-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=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
The molecule is a mannosylinositol phosphorylceramide(1-) having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/26:0).
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]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)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[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O
The molecule is an amino nonasaccharide in which two alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino nonasaccharide and a glucosamine oligosaccharide.
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. A natural product found in Parapiptadenia rigida. It has a role as a metabolite, an EC 3.2.1.1 (alpha-amylase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a catechin, a gallate ester and a polyphenol. It derives from a (-)-epicatechin and a gallic acid.
SMILES: C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of (6R)-5,10-methenyltetrahydrofolic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid anion and a tetrahydrofolate. It is a conjugate base of a (6R)-5,10-methenyltetrahydrofolic acid.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O)O)N
The molecule is a thioadenosine that is adenosine in which the hydroxy group at C-5' is replaced by a 3-aminopropyl group. It is a thioadenosine, an organic sulfide and a primary amino compound.
SMILES: C(CC#C/C=C/C(=O)O)/C=C/CO
The molecule is a polyunsaturated fatty acid that is deca-2,8-dien-4-ynoic acid substituted at position 10 by a hydroxy group (the 2E,8E-geoisomer) It has a role as a metabolite. It is a straight-chain fatty acid, a medium-chain fatty acid, an acetylenic fatty acid and a hydroxy polyunsaturated fatty acid.
SMILES: CP(=O)(CC[C@H](C(=O)[O-])[NH3+])O
The molecule is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of (2R)-glufosinate. It is a conjugate acid of a (2R)-glufosinate zwitterion(1-). It is an enantiomer of a glufosinate-P zwitterion. It is a tautomer of a (2R)-glufosinate.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)O
The molecule is a very long-chain omega-6 fatty acid that is triacontanoic acid having four double bonds located at positions 15, 18, 21 and 24 (the 15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and a triacontatetraenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoate.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCO
The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of linoleic acid. It has a role as an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 18:2. It derives from a linoleic acid.
SMILES: C([C@@H]1C(C(C([C@H](O1)OP(=O)(O)O)O)O)O)O
The molecule is any hexose-1-phosphate which has D configuration at position 5 and alpha-configuration at the anomeric centre. It is a conjugate acid of an alpha-D-hexose 1-phosphate(2-).
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
The molecule is a cardenolide glycoside consisting of digitoxigenin having a beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranosyl moiety attached at the 3-position. It derives from a digitoxigenin.
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4' and 6' and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of chalcones, a benzenetriol and a member of guaiacols. It derives from a trans-chalcone.
SMILES: C[C@H](CCC(C(C)C=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite.
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC
The molecule is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (15Z)-tetracosenoyl respectively. It is a phosphatidylcholine 38:1 and a tetradecanoate ester. It derives from a (15Z)-tetracosenoic acid.
SMILES: CC(=O)C1CCCCNC1=O
The molecule is a member of the class of caprolactams that is epsilon-caprolactam which carries an acetyl group at position 3. It derives from an epsilon-caprolactam.
SMILES: C[C@@H](/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O
The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate.
SMILES: C[C@H]1[C@H]([C@H]([C@@H](C(O1)OC[C@H]([C@@H]([C@@H]([C@H](CO)NC(=O)C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)OC5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)OC6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)NC(=O)C)NC(=O)C)O)O)O)O)O
The molecule is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached via a (1->3)-linkage and a L-Fuc residue attached via a (1->6)-linkage.
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)CC(C4=CC=CC=C4)O)O
The molecule is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-phenylpropionic acid. It derives from a 3-hydroxy-3-phenylpropionic acid. It is a conjugate base of a 3-hydroxy-3-phenylpropionyl-CoA(4-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCC(C)CC)O
The molecule is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-pentacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.
SMILES: CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO
The molecule is the (S)-enantiomer of 12-HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12(S)-HPETE(1-). It is an enantiomer of a 12(R)-HPETE.
SMILES: C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl
The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2,6-dichlorobenzoic acid with the amino group of [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylamine. A fungicide used for the control of a range of diseases including downy mildew and blight. It has a role as an antifungal agrochemical. It is a member of benzamides, an organofluorine compound, a monochloropyridine, a dichlorobenzene and a benzamide fungicide.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N)O
The molecule is a dipeptide composed of L-aspartic acid and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-tyrosine.
SMILES: C(C(=N)C(=O)[O-])C(=O)[O-]
The molecule is dicarboxylate anion arising from deprotonation of both carboxylic acid groups of iminoaspartic acid. It is a dicarboxylic acid dianion and a C4-dicarboxylate. It is a conjugate base of an iminoaspartic acid and an iminoaspartate(1-).
SMILES: C[NH+](CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C
The molecule is an organic cation obtained by protonation of the tertiary amino group of Ro 48-8071. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a Ro 48-8071.
SMILES: C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F
The molecule is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antimicrobial agent, a hepatotoxic agent, a topoisomerase IV inhibitor, a DNA synthesis inhibitor and an antibacterial drug. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an azabicycloalkane, a tertiary amino compound, a primary amino compound, a quinolone antibiotic, a fluoroquinolone antibiotic and a difluorobenzene. It is a conjugate base of a trovafloxacin(1+).
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)O
The molecule is a phosphorothioate oligonucleotide consisting of seven deoxyguanosine, seven deoxycytidine, three deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-C-G-A-G-G-T-C-C-A-T-G-T-C-G-T-A-C-G-C. It has a role as an antigen and an antisense oligonucleotide.
SMILES: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br
The molecule is a polybromodiphenyl ether that is diphenyl ether in which all of the hydrogens have been replaced by bromines. It has a role as a neurotoxin.
SMILES: CCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]
The molecule is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-tetradecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-tetradecylglycerone 3-phosphate.
SMILES: CCCC(C(C(=O)[O-])O)C(=O)[O-]
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 3-propylmalic acid. It derives from a benzoin. It is a conjugate base of a 3-propylmalic acid.
SMILES: C[C@@H]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)N(C)C)O.O
The molecule is the monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug. It contains a doxycycline.
SMILES: CCCCCC1=CC(=CC(=C1)O)O
The molecule is a member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. It has a role as a lichen metabolite.
SMILES: C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C
The molecule is a labdane diterpenoid that is isolated from the fruits of Vitex rotundifolia. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a labdane diterpenoid, an acetate ester, a member of furans, a tertiary alcohol and a carbobicyclic compound.
SMILES: CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C
The molecule is a monocarboxylic acid amide that is propanamide substituted by a benzyl and an isopropyl group at the nitrogen atom and two methyl groups at position 2. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical.
SMILES: CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-36:2). It derives from a linoleic acid.
SMILES: C(CC(=O)[O-])[C@@H](C(=O)[O-])NC(=O)CNC(=O)[C@H](CC(=O)[O-])N
The molecule is a peptide anion obtained by deprotonation of the carboxy groups of Asp-Gly-Glu. It is a conjugate base of an Asp-Gly-Glu.
SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)/C(=C/C)/C)O)OC(=O)[C@@H](C)[C@H](C)O)O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O1)C)O)O)CO)O)O)OC(=O)[C@@H](C)CC)OC(=O)[C@@H](C)CC)CO)O)O
The molecule is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a resin glycoside and a pentasaccharide derivative. It derives from a tiglic acid and a jalapinolic acid.
SMILES: [Cl-].[Cl-].[Cl-].[Cr+3]
The molecule is a chromium chloride with the chromium cation in the +3 oxidation state. It has a role as a Lewis acid and a sensitiser.
SMILES: C1=C(C(=O)NC(=O)N1)C=O
The molecule is a pyrimidone resulting from the formal oxidation of the alcoholic hydroxy group of 5-hydroxymethyluracil to the corresponding aldehyde. It is a major one-electron photooxidation product of thymine in oligodeoxynucleotides. It has a role as a human metabolite and a mutagen. It is a pyrimidone, an aldehyde and a nucleobase analogue. It derives from a 5-hydroxymethyluracil and a thymine.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O
The molecule is anionic form of dermatan 6'-sulfate arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units; major species at pH 7.3. It is a conjugate base of a dermatan 6'-sulfate.
SMILES: [139La]
The molecule is the stable isotope of lanthanum with relative atomic mass 138.906348, 99.9 atom percent natural abundance and nuclear spin 7/2.