jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCCCCCCC(=O)O
The molecule is a C17 saturated fatty acid and trace component of fats in ruminants. It has a role as a mammalian 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 margarate.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoleoyl and stearoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 34:1. It derives from a palmitoleic acid and an octadecanoic acid.
SMILES: C(CCC(=O)[O-])C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+]
The molecule is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the cysteinyl alpha-amino group of 20-carboxyleukotriene E4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of a 20-carboxyleukotriene E4.
SMILES: CO[C@@]1([C@@H]2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSC(F)F
The molecule is a second-generation oxacephem antibiotic in which the oxazine ring is substituted at C-3 with a hydroxyethyl-substituted tetrazolylthiomethyl group and the azetidinone ring carries 7alpha-methoxy and 7beta-{2-[(difluoromethyl)thiomethyl]acetamido} substituents. It has a role as an antibacterial drug. It is a N-acyl-amino acid, an oxacephem and an organonitrogen heterocyclic antibiotic.
SMILES: C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)COC)OC)N)O)O
The molecule is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.
SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Pontamine sky blue 5B (acid form). It is a conjugate base of a Pontamine sky blue 5B (acid form).
SMILES: CCC(C)C1CC(C(=C1)C(CC(C(C(=O)O)O)O)O)C(C)CC
The molecule is a carbocyclic compound that is 3,5-di-sec-butylcyclopentene which is substituted by a 4-carboxy-1,3,4-trihydroxybutyl group at position 1. It is a secondary allylic alcohol, a hydroxy monocarboxylic acid and a carbocyclic compound.
SMILES: CC1=C(N=C(C(=N1)C)/C=[N+](/C(C)(C)C)\\[O-])C
The molecule is a nitrone that is the N-oxido derivative of N-tert-butyl(3,5,6-trimethylpyrazin-2-yl)methanimine. It has a role as a platelet aggregation inhibitor and a neuroprotective agent. It is a nitrone and a member of pyrazines.
SMILES: C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2
The molecule is an orthoquinone that is the 1,2-dioxo derivative of acenaphthene. It has a role as an epitope and a chain carrier. It derives from a hydride of an acenaphthene.
SMILES: C1CC(OC1)CO
The molecule is a primary alcohol that is methanol in which one of the hydrogens of the methyl group has been replaced by a tetrahydrofuran-2-yl group. It has a role as a protic solvent. It is a primary alcohol and a member of oxolanes.
SMILES: CC1=CC=C(C=C1)NC2=CC3=[N+](C4=C(C=C(C(=C4)N)C)N=C3C(=C2)C)C5=CC=CC=C5
The molecule is an organic cation consisting of 1,8-dimethyl-3-(4-methylanilino)phenazine carrying additional phenyl and amino substituents at positions 5 and 7 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is an organic cation and a member of phenazines.
SMILES: CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)[O-]
The molecule is a monocarboxylic acid that is the conjugate base of laccaic acid D, obtained from the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a laccaic acid D.
SMILES: CCCCCCCCCC/C=C\\CCCCCCCC(=O)OCC
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (9Z)-icosenoic acid with the hydroxy group of ethanol. It derives from a gadoleic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine O-34:1 in which the alkenyl group at position 1 is (9Z)-octadecenyl and the acyl group at position 2 is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
SMILES: C1[C@H](CN[C@@H]1C(=O)NC2=CC3=CC=CC=C3C=C2)O
The molecule is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of trans-4-hydroxy-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-proline derivative. It derives from a trans-4-hydroxy-L-proline.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCCC
The molecule is a fatty acid ester that is the butyl ester of stearic acid. It has a role as an algal metabolite. It derives from an octadecanoic acid.
SMILES: CCC(C)N
The molecule is a primary aliphatic amine that is butane in which one hydrogen at position 2 is replaced by an amino group. A fumigant fungicide with a high potential for bioaccumulation, it is not approved for fungicidal use in the European Union. It has a role as an antifungal agrochemical. It is a primary aliphatic amine and an aliphatic nitrogen antifungal agent.
SMILES: C1=CC=C(C=C1)/C=C/C(=O)[O-]
The molecule is a member of the class of cinnamates that results from the deprotonation of the carboxy group of cinnamic acid. It is a member of cinnamates and a phenylpropanoid. It is a conjugate base of a cinnamic acid.
SMILES: C(C(=O)O)C(C[P+](=O)O)(C(=O)O)O
The molecule is a 2-hydroxydicarboxylic acid that is malic acid carrying an additional phosphinomethyl substituent at position 2. It has a role as a bacterial metabolite. It is a 2-hydroxydicarboxylic acid and a member of phosphinic acids. It derives from a malic acid. It is a conjugate acid of a 2-phosphinomethylmalate(3-).
SMILES: CCCCCCC/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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-2-enoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a trans-2-decenoic acid. It is a conjugate acid of a trans-dec-2-enoyl-CoA(4-).
SMILES: CC1=CC2=C(C(=C1)O)C(=C3C(=C2O)C[C@H](CC3=O)O)O
The molecule is a member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one substituted by a methyl group at position 6 and by hydroxy groups at positions 3R, 8, 9 and 10, respectively. It is a member of phenols, an anthracenone and a secondary alcohol.
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]2OC)C)NC(=O)[C@H](CCO)O)O)OC)O)NC(=O)[C@H](CCO)O
The molecule is an amido disaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa (PDB entry: 1F4Y). It has a role as an epitope. It is a methyl glycoside and an amino disaccharide. It derives from an alpha-D-mannose.
SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\\C)\\C)/C)/C
The molecule is a carotenol. It has a role as a bacterial metabolite, a cofactor and an antioxidant. It derives from a hydride of a beta-carotene.
SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
The molecule is a peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10. It has a role as a non-narcotic analgesic, a vasoconstrictor agent, a serotonergic agonist, an alpha-adrenergic agonist and a mycotoxin.
SMILES: C1C=CC(=O)O[C@H]1C[C@@H]2C[C@H]3C[C@@](O2)(OC4=C3C(=CC(=C4C(=O)/C=C/C5=CC=CC=C5)O)O)/C=C/C6=CC=CC=C6
The molecule is a member of the class of chalcones isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of phenols, a delta-lactone and a cyclic ether.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCCCN)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)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 derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl.O
The molecule is the monohydrate of cyclophosphamide. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent and a carcinogenic agent. It contains a cyclophosphamide.
SMILES: C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\\C
The molecule is a 20-carbon dicarboxylic acid which is a diterpenoid and natural carotenoid. Found in the crocus flower, it has been administered as an anti-fatigue dietary supplement. It has a role as a nutraceutical, a metabolite and an antioxidant. It is a carotenoic acid, a diterpenoid and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a crocetin(2-).
SMILES: CC(=NNC1=NC(=CS1)C2=CC=C(C=C2)Cl)C
The molecule is a member of the class of 1,3-thiazoles that is 2-[2-(propan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.
SMILES: CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and a palmitoleic acid.
SMILES: CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O
The molecule is an anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 5, a carboxymethyl group at position 2 and a 3-oxopentanoyl group at position 3. It is a polyphenol, an oxo monocarboxylic acid and a dihydroxyanthraquinone. It is a conjugate acid of an aklanonate.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 2,3-diacyl-sn-glycerol where oleoyl and arachidonoyl form the 2- and 3-acyl groups respectively. It is a 1-arachidonoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-arachidonoyl-2-oleoyl-sn-glycerol.
SMILES: CCC1=C2C(=CC=C1)C3=C(N2)[C@](OCC3)(CC)CC(=O)O
The molecule is the S-enantiomer of etodolac. It is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory, whereas the enantiomer, (R)-etodolac, is inactive. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It has a role as a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is an enantiomer of a (R)-etodolac.
SMILES: C[C@H]1CCC(=O)[C@H](C(=O)OC[C@]23[C@@H]([C@@H]([C@@H]4[C@H]([C@]25[C@@]([C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)[C@H]([C@H](C6=C(C=CC=N6)C(=O)OC[C@@]4(O5)C)C)C)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC
The molecule is a sesquiterpene alkaloid with anti-HIV activity isolated from Tripterygium hypoglaucum. It has a role as an anti-HIV agent and a plant metabolite. It is a terpene lactone, a sesquiterpene alkaloid, a macrocyclic lactone, an acetate ester, a member of pyridines and a methyl ester.
SMILES: CC(C)C/C=C/C=C/C(=O)NC1=C[C@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O
The molecule is a polyene antibiotic isolated from the fermentation broth of Streptomyces sp.E-1625 that exhibits inhibitory activity towards the recombinant human interleukin-1beta converting enzyme (ICE). It also shows weak antibacterial activity against strains like Enterococcus faecium, Staphylococcus aureus and Bacillus subtilis. It has a role as a metabolite, an anti-inflammatory agent and an antibacterial agent. It is a tertiary alcohol, an epoxide, a cyclic ketone, an enol, a polyene antibiotic, an enamide and a secondary carboxamide.
SMILES: CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: C[C@@H]1CCC[C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C4=C(O3)C=CC=C4OC)Cl)O
The molecule is a member of the class xanthones that is 9H-xanthen-9-one substituted by a chloro group at position 4, hydroxy groups at positions 1 and 3, a methoxy group at position 8 and a (2R,6R)-6-methyltetrahydropyran-2-yl group at position 2. It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of xanthones, a member of phenols, an organochlorine compound and a member of pyrans.
SMILES: C([C@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)OP(=O)(O)O
The molecule is a ketoaldonic acid phosphate. It is a conjugate base of a 6-phospho-2-dehydro-D-gluconic acid. It is a conjugate acid of a 6-phospho-2-dehydro-D-gluconate(3-).
SMILES: C1CCN=C(C1)C(=O)[O-]
The molecule is a piperidinecarboxylate that is the conjugate base of 1-piperideine-2-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-piperideine-2-carboxylic acid.
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])[125I].[Na+]
The molecule is an isotopically modified compound, an organic sodium salt and a sodium 2-iodohippurate. It has a role as a radiopharmaceutical. It derives from a N-benzoylglycine.
SMILES: CC1=C[C@H]2[C@H](C[C@@H]3[C@H]1CC[C@]3(C)O)C(=C)C(=O)O2
The molecule is a sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8 and a methylidene group at position 3 (the 3aR,4aR,5S,7aR,9aS stereoisomer). It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.
SMILES: CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O
The molecule is a macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a pikromycin(1+).
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O
The molecule is a dTDP-sugar where the sugar component is D-galacturonic acid. It is a member of galacturonic acids and a dTDP-sugar. It derives from a D-galactopyranuronic acid. It is a conjugate acid of a dTDP-D-galacturonate(3-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O
The molecule is a linear amino pentasaccharide comprising D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a galactosamine oligosaccharide.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O
The molecule is a D-glucopyranose 6-phosphate in which the anomeric centre has beta-configuration. It has a role as an epitope and a mouse metabolite. It derives from a beta-D-glucose. It is a conjugate acid of a beta-D-glucose 6-phosphate(2-).
SMILES: C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)O
The molecule is a 3beta-hydroxy steroid. It has a role as a mouse metabolite. It derives from a hydride of a stigmastane.
SMILES: C1=C(NC(=C1)O)C(=O)O
The molecule is a pyrrolecarboxylic acid having the carboxy group at the 2-position as well as a hydroxy group at the 5-position. It is a conjugate acid of a 5-hydroxypyrrole-2-carboxylate.
SMILES: C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)O
The molecule is a dipeptide formed from two L-proline residues. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It derives from a L-proline.
SMILES: CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O
The molecule is a docosatetraenoic acid in which the four double bonds are located at positions 7, 10, 13 and 16 (geometry unspecified). It has a role as a mouse metabolite.
SMILES: CC1=CC(=C(C(=C1C=O)O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O
The molecule is an ilicicolin that is 2,4-dihydroxy-6-methyl-benzaldehyde which is substituted at position 3 by a (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group. It is an ilicicolin, a member of benzaldehydes and a member of resorcinols.
SMILES: C(CC(=O)O)[C@@H](C(=O)O)NC=O
The molecule is a N-acyl-L-glutamic acid and a N-formyl amino acid. It has a role as a mouse metabolite. It is a conjugate acid of a N-formyl-L-glutamate(2-).
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]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)NC(=O)C)CO)O)O)O)O)O
The molecule is a branched amino hexasaccharide consisting of the linear sequence alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It has a role as an epitope. It is an amino hexasaccharide and a galactosamine oligosaccharide.
SMILES: C[C@H](CCCC(C)C)CCCOS(=O)(=O)[O-]
The molecule is an organosulfate oxoanion that is the conjugate base of (4R)-4,8-dimethylnonyl hydrogen sulfate. It has been isolated from Daphnia pulex and has been found to induce morphological changes in the phytoplankton, Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (4R)-4,8-dimethylnonyl hydrogen sulfate.
SMILES: C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
The molecule is an anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanidin glycoside. It derives from a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-beta-D-glucoside betaine.
SMILES: Cl[Cu]Cl
The molecule is an inorganic chloride of copper in which the metal is in the +2 oxidation state. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is an inorganic chloride and a copper molecular entity. It contains a copper(2+).
SMILES: C/C/1=C\\CC/C(=C\\C=C(/CC/C(=C/CC1)/C)\\C(C)C)/C
The molecule is a diterpene that is cyclotetradeca-1,3,7,11-tetraene which is substituted by methyl groups at positions 1, 7, and 11, and by an isopropyl group at position 4 (the 1Z,3E,7E,11E isomer). It is a constituent of the essential oils from Pinus koraiensis and Pinus sibirica. It has a role as a plant metabolite. It is a monocyclic hydrocarbon, a diterpene and a macrocycle.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
The molecule is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 5-hydroxy position. It is an anthocyanin cation, a rutinoside, a beta-D-glucoside and a disaccharide derivative. It is a conjugate acid of a pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine.
SMILES: C[C@H](C(=O)[O-])OS(=O)(=O)[O-]
The molecule is dianion of (R)-2-O-sulfolactic acid arising from deprotonation of carboxylic acid and sulfate functions. It is a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a (R)-2-O-sulfolactic acid.
SMILES: CCOC(=O)C#C
The molecule is the ethyl ester of prop-2-ynoic acid. It is a ynoate ester, a terminal acetylenic compound and an ethyl ester.
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/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-nonaprenyl-4,5-dihydroxybenzoic acid.
SMILES: CSCC[C@@H](C(=O)[O-])[NH3+]
The molecule is zwitterionic form of L-methionine having a anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a L-methionine.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
The molecule is a phosphatidylcholine 38:6 in which the acyl groups at C-1 and C-2 are specified as palmitoyl and (4E,7E,10E,13E,16E,19E)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
SMILES: CC1CCC(=O)C(C(=O)OC[C@]23[C@@H]([C@@H]([C@@H]4[C@H]([C@]25[C@@]([C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)C(C(C6=C(C=NC=C6)C(=O)OC[C@@]4(O5)C)C)(C)O)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC
The molecule is a sesquiterpene alkaloid with anti-HIV activity isolated from Tripterygium hypoglaucum. It has a role as an anti-HIV agent and a plant metabolite. It is a terpene lactone, an acetate ester, a macrocyclic lactone, a member of pyridines, a sesquiterpene alkaloid and a methyl ester.
SMILES: C1=C(NC=[NH+]1)C[C@H](C(=O)[O-])[NH3+]
The molecule is the D-enantiomer of histidinium(1+). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidinium(2+). It is a conjugate acid of a D-histidine. It is an enantiomer of a L-histidinium(1+).
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
The molecule is a phosphatidylcholine 26:0 in which the two acyl substituents at positions 1 and 2 are palmitoyl and decanoyl respectively. It is a phosphatidylcholine 26:0 and a decanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#27, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#27.
SMILES: CCCOC(=O)C1=CC=CC=C1C(=O)OCCC
The molecule is a phthalate ester that is the dipropyl ester of benzene-1,2-dicarboxylic acid. It is a phthalate ester and a diester.
SMILES: C[Se]C[C@H](C(=O)[O-])N
The molecule is a D-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is a conjugate base of a Se-methyl-D-selenocysteine. It is an enantiomer of a Se-methyl-L-selenocysteinate.
SMILES: C1=CC=C2C(=C1)C(=O)OC3=CC=CC=C3O2
The molecule is the simplest member of the class of depsidones comprising of a heterotricyclic system that is 11H-dibenzo[b,e][1,4]dioxepine substituted by an oxo group at position 11. It is a member of depsidones and an organic heterotricyclic compound.