jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
The molecule is the organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent and a muscle relaxant. It is an organic bromide salt and a quaternary ammonium salt. It contains a rocuronium. It derives from a hydride of a 5alpha-androstane.
SMILES: C([C@H]([C@H]([C@@H]([C@H](C(C(=O)O)O)O)O)O)O)O
The molecule is an unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid. It is a monocarboxylic acid and a carbohydrate acid. It is a conjugate acid of a (2xi)-D-gluco-heptonate.
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(O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O
The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from a laminarabiose and a gentiobiose.
SMILES: C/C(=N\\OC(=O)NSNC(=O)O/N=C(/SC)\\C)/SC
The molecule is an organic sulfide and a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical and a molluscicide. It derives from a methomyl.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively; major species at pH 7.3. It has a role as an apoptosis inducer. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an aldehyde. It is a conjugate base of a 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine(1+).
SMILES: CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2
The molecule is an N-substituted diamine that is pentane-1,4-diamine substituted by a 6-methoxyquinolin-8-yl group at the N(4) position. It is a drug used in the treatment of malaria and Pneumocystis pneumonia. It has a role as an antimalarial. It is an aminoquinoline, a N-substituted diamine and an aromatic ether.
SMILES: CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
The molecule is a guanosine 5'-phosphate that is the N(2),N(2),N(7)-trimethyl derivative of guanosine 5'-triphosphate. It is a guanosine 5'-phosphate and an organic cation. It derives from a GTP.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O
The molecule is a carbohydrate acid derivative anion obtained from dermatan by deprotonation of the carboxylic acid groups of the repeating units; the major species at pH 7.3. It is a conjugate base of a dermatan.
SMILES: C1=CC(=CC2=[NH+]C3=C(C=CC(=C3)N)C=C21)N
The molecule is an acridinium ion resulting from the protonation of the endocyclic nitrogen of 3,6-diaminoacridine. It is a conjugate base of a 3,6-diaminoacridine(2+). It is a conjugate acid of a 3,6-diaminoacridine.
SMILES: C1=C(NC(=N1)CCC(C(=O)O)N)C[C@@H](C(=O)O)N
The molecule is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion.
SMILES: C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@]3(C[C@H]2O)O[C@@H]4[C@H](O[C@H](C[C@]4(O3)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@]([C@H](O9)C)(C(=O)C)O)OCO1)OC(=O)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C
The molecule is a polyketide antibiotic produced by Streptomyces curacoi. It has a role as an antimicrobial agent and a bacterial metabolite. It is an organochlorine compound, a member of phenols, an ortho ester, an acetate ester, a methyl ketone, a polyketide, a cyclic acetal, a glycoside, a polysaccharide derivative and a tertiary alpha-hydroxy ketone.
SMILES: CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)O)COC
The molecule is a diterpene alkaloid with formula C32H45NO10, originally isolated from Aconitum jaluense. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a triol. It derives from a hydride of an aconitane.
SMILES: C1=C(C(=O)NC(=C1[O-])Cl)Cl
The molecule is a organic anion that is the conjugate base of 3,6-dichloropyridine-2,5-diol, resulting from the deprotonation of the 5-hydroxy group. It is a conjugate base of a 3,6-dichloropyridine-2,5-diol.
SMILES: C1[C@H]([C@@H]([C@H](C1=O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O
The molecule is a prostanoid that is prostaglandin E2 in which the acyclic hydroxy group has been oxidised to the corresponding ketone, the methyl group has been oxidised to the corresponding carboxylic acid and the 6-carboxyhexenyl group has been oxidatively cleaved to a 2-carboxyethyl group. It is the major urinary metabolite of prostaglandin E2. It has a role as a metabolite. It is a prostanoid, a cyclic ketone, a diketone, a secondary alcohol and an oxo dicarboxylic acid.
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O
The molecule is an O-acylcarnitine having malonyl as the acyl substituent. It has a role as a metabolite. It derives from a malonic acid.
SMILES: C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N)C(=O)N
The molecule is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It is the major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an AICA ribonucleotide.
SMILES: C1CCN(CC1)C2=NC3=C(N=CN=C3N2[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O)N
The molecule is a cyclic adenyl ribonucleotide that is cAMP (cyclic adenosine 3',5'-phosphate) in which the hydrogen at position 8 has been replaced by a piperidin-1-yl group. A selective cAMP-dependent protein kinase A (PKA) activator and cAMP analogue with high selectivity for site A of PKA type I and for site B of PKA type II. It has a role as an antineoplastic agent and a protein kinase A agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a tertiary amino compound and a member of piperidines. It derives from a 3',5'-cyclic AMP.
SMILES: CC1(C2=C(C=CC(=C2)CC(=O)ON3C(=O)CCC3=O)N4C1=C5C=C6C(CC[N+]7=C6C(C8=C7C=CC(=C8)S(=O)(=O)[O-])(C)C)OC5CC4)C
The molecule is a fluorescent dye with a maximum emission wavelength of 572 nm, derived from a heteroheptacyclic ring system. It has a role as a fluorochrome. It is an iminium betaine, an organic heteroheptacyclic compound and a cyanine dye.
SMILES: CN(C)CCC1=CC(=C2C(=C1O)C3=C(C2=O)C=CC(=C3O)OC)OC
The molecule is a member of the class of fluoren-9-ones that is 9H-fluoren-9-one substituted by 2-(dimethylamino)ethyl group at position 3, hydroxy groups at positions 4 and 5 and two methoxy groups at positions 1 and 6 respectively. It is isolated from the radix of Caulophyllum robustum and exhibits anti-myocardial ischemia activity. It has a role as a metabolite and a cardiovascular drug. It is a member of fluoren-9-ones, a tertiary amino compound, a polyphenol, an aromatic ether and an alkaloid.
SMILES: CC1(CC(=O)C2=C(O1)C=CC3=C2NC(=O)[C@]34C[C@@]5(CN6CCC[C@H]6C[C@@H]5C4(C)C)[N+](=O)[O-])C
The molecule is an indole alkaloid that has been isolated from Penicillium citrinum. It has a role as a Penicillium metabolite. It is an indole alkaloid, a C-nitro compound, a spiro compound, a gamma-lactam, an organic heterohexacyclic compound, a tertiary amino compound, a cyclic ketone and a cyclic ether.
SMILES: C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N
The molecule is a molecular entity formed when L-cysteine amino group binds to the gamma-carbonyl of L-glutamic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a L-glutamic acid and a L-cysteine. It is a conjugate acid of a L-gamma-glutamyl-L-cysteinate(1-).
SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
The molecule is an organosulfonate oxoanion that is the conjugate base of taurochenodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has a role as a human metabolite. It is an organosulfonate oxoanion and a cholanic acid conjugate anion. It is a conjugate base of a taurochenodeoxycholic acid.
SMILES: CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of rosuvastatin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a rosuvastatin.
SMILES: CC(=CC[C@]12C(=O)[C@]3(C[C@H]([C@]14C(=C3)C(=O)C5=C(C=CC=C5O4)O)C(O2)(C)C)OC)C
The molecule is a polycyclic cage that is a prenylated-caged xanthone isolated from Cratoxylum cochinchinense and has been shown to exhibit antimalarial and antioxidant activities. It has a role as a metabolite, an antioxidant and an antimalarial. It is a polycyclic cage, a member of phenols, a cyclic ketone and a cyclic ether.
SMILES: CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])[O-]
The molecule is an anionic phospholipid that is the conjugate base of phosphomycoketide C32 obtained by deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a phosphomycoketide C32.
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4
The molecule is a cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-amino-2-(4-hydroxyphenyl)]acetamido side-groups. An antibacterial drug first prepared in the 1970s, it has more recently been found to be an inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), which is known to regulate apoptosis, autophagy and ER stress in many types of human cancers. It has a role as an antibacterial drug and an EC 2.7.11.20 (elongation factor 2 kinase) inhibitor. It is a cephalosporin, a semisynthetic derivative, a carboxylic acid, a member of triazoles, a member of phenols and an amino acid amide.
SMILES: C[C@H](CCC(C(C)CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a 26-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O
The molecule is a D-galactosyl-N-acylsphingosine having sulfo groups at the 3- and 6-positions on the galactose ring and lauroyl (dodecanoyl) as the N-acyl group. It has a role as an epitope. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate.
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C
The molecule is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala via an amide linkage.
SMILES: CC/C=C\\C[C@@H](C(=O)/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)[O-])O)O
The molecule is a docosanoid anion that is the conjugate base of 16-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, an oxo fatty acid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 16-oxoresolvin D2.
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
The molecule is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It derives from a 7H-xanthine.
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(CCCC(=O)O)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-hydroxypimelic acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA and an omega-carboxyacyl-CoA. It derives from a pimeloyl-CoA. It is a conjugate acid of a 3-hydroxypimeloyl-CoA(5-).
SMILES: C/C/1=C\\CC/C(=C/C[C@@H](CC1)C(=C)C(=O)O)/C
The molecule is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10, 4-5, and 11-13 positions, and by oxidation of the methyl group at position 12 to the corresponding carboxylic acid. It is a monocarboxylic acid and a germacrane sesquiterpenoid. It is a conjugate acid of a germacra-1(10),4,11(13)-trien-12-oate.
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C
The molecule is a 3-oxo steroid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-cholestane.
SMILES: CC(CCCO)[C@H]1CC[C@]2([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
The molecule is a pentacyclic triterpenoid that is hopane in which a hydrogen attached to C-29 is replaced by a 2-hydroxyethyl group and in which the stereochemistry at C-17 is inverted to 17alphaH. It is a pentacyclic triterpenoid and a primary alcohol.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)[NH3+])O)CO)COP(=O)([O-])[O-])O)O
The molecule is an organophosphate oxoanion that is the conjugate base of N-monoacetylchitobiose-6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the free amino group; major species at pH 7.3. It is a conjugate base of a N'-monoacetylchitobiose-6'-phosphate.
SMILES: CC(=O)NCCCNCCCCN
The molecule is an acetylspermidine having the acetyl group at the N1-position. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate base of a N(1)-acetylspermidinium(2+).
SMILES: C[C@@H]1CCO[C@@H](C1)C=C(C)C
The molecule is a rose oxide that has S configuration at position 2 and R configuration at position 4. Also known as (-)-cis-rose oxide, it is responsible for the characteristic fragrance of roses. It has a role as a fragrance and a plant metabolite. It is an enantiomer of a (2R,4S)-rose oxide.
SMILES: COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
The molecule is a member of the class of cinnamamides that is an enamide obtained by the formal condensation of ferulic acid with 4'-O-methyldopamine. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of cinnamamides, a member of guaiacols and a secondary carboxamide. It derives from a ferulic acid.
SMILES: C[C@H](CCCCCCCCCCC/C=C/C(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is (E)-hexadec-2-enoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hexadec-2-enoic acid.
SMILES: C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O
The molecule is a UDP-L-arabinose in which the arabinose has the arabinopyranose form with beta-configuration at the anomeric centre. It is a conjugate acid of an UDP-beta-L-arabinopyranose(2-).
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)NCCO
The molecule is a fatty amide obtained by the formal condensation of (11Z,14Z)-eicosadienoic acid with ethanolamine. It has a role as a metabolite. It is a N-acylethanolamine, a fatty amide and a N-(polyunsaturated fatty acyl)ethanolamine. It derives from an (11Z,14Z)-icosadienoic acid.
SMILES: C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)[C@H](C4=CC(=CC(=C4)F)F)O
The molecule is a dibenzoazepine that is 5,7-dihydro-6H-dibenzo[b,d]azepin-6-one which is substituted at the 7 pro-S position by the C-terminal carboxamide nitrogen of N(2)-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-L-alaninamide. It is a potent, cell permeable and selective gamma-secretase inhibitor. It has been tested as a possible treatment for Alzheimer's disease and shows promise for its potential to counteract severe hearing loss. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dibenzoazepine, a difluorobenzene, a lactam and a secondary alcohol.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
The molecule is the glycolipid moiety of the lipopolysaccharide produced by E. coli. It has a role as an Escherichia coli metabolite. It is a lipid A, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A(4-) (E. coli).
SMILES: COC1=C(C=CC(=C1C(=O)O)Cl)Cl
The molecule is a methoxybenzoic acid that is O-methylsalicylic acid substituted by chloro groups at positions 3 and 6. It has a role as a xenobiotic, an environmental contaminant, a herbicide, a synthetic auxin and an agrochemical. It is a methoxybenzoic acid and a dichlorobenzene. It is a conjugate acid of a 3,6-dichloro-2-methoxybenzoate.
SMILES: C([C@@H]1C(C(C(C(O1)O)O)O)O)OP(=O)([O-])[O-]
The molecule is the organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3. It is a conjugate base of a D-hexopyranose 6-phosphate.
SMILES: COC1=C(C=C(C=C1)C(=O)O)OC
The molecule is a member of the class of benzoic acids that is benzoic acid substituted by methoxy groups at positions 2 and 3. It has a role as a plant metabolite and an allergen. It derives from a hydride of a benzoic acid.
SMILES: C[C@H](CC/C=C(\\C)/C=O)/C=C/O
The molecule is an 8-oxocitronellyl enol in which the chiral centre has R configuration. It is an enantiomer of a (S)-8-oxocitronellyl enol.
SMILES: CCN(CC)C[C@H](CNC1=C2C(=C(C=C1)NC[C@H]3CO3)C(=O)C4=CC=CC=C4C2=O)O
The molecule is a member of the class of anthraquinone that is 1,4-diamino-9,10-anthraquinone in which the two amino groups are carrying 3-(diethylamino)-2-hydroxypropyl and (oxiran-2-yl)methyl substituents. It exhibits anti-cancer properties. It has a role as an antineoplastic agent and an apoptosis inducer. It is an anthraquinone, an epoxide, a tertiary amino compound, a secondary amino compound and a secondary alcohol. It derives from a 9,10-anthraquinone.
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]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)CO)O)CO)O)O
The molecule is a glycosyl alditol consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucitol joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a lactitol, a N-acetyl-beta-D-glucosamine and a beta-D-GlcpNAc-(1->3)-beta-D-Galp.
SMILES: COC1=CC(=CC(=C1OC)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC
The molecule is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a myricetin.
SMILES: C[C@H]\\1CC[C@@H]2/C1=C\\[C@]3(CCC([C@@H]3C/C=C(\\C2)/C)(C)C)C
The molecule is a tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is a diterpene, a carbotricyclic compound and a polycyclic olefin.
SMILES: C#CC(=O)O
The molecule is a terminal acetylenic compound that is a 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond. It has a role as a xenobiotic metabolite. It is an acetylenic fatty acid, a monounsaturated fatty acid, a short-chain fatty acid, a terminal acetylenic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a propynoate.
SMILES: C(CCCCCCO)CCCCC[C@H](CC(=O)O)O
The molecule is a dihydroxy monocarboxylic acid that is 15-hydroxypentadecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 15-hydroxypentadecanoic acid.
SMILES: CCCCCCCCCCC1=C(C(=C(C(=C1O)OC)OC)O)C
The molecule is a member of the class of hydroquinones that is 2,3-dimethoxyhydroquinone in which the hydrogens at positions 5 and 6 have been replaced by a methyl group and a decyl group. It is a member of hydroquinones and a member of methoxybenzenes.
SMILES: CSCC[C@@H](C(=O)NCC(=O)O)N
The molecule is a dipeptide formed from L-methionine and glycine residues. It has a role as a metabolite. It derives from a L-methionine and a glycine.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O
The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O
The molecule is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite and a rat metabolite. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from a 17beta-estradiol.
SMILES: CC(C)[C@]\\1(CCC2=C[C@@H](CC(=C)[C@@H](CC[C@](/C=C1)(C)O)O)OC2=O)O
The molecule is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.
SMILES: C(C=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O
The molecule is dianion of 2-deoxy-D-glucose 6-phosphate arising from deprotonation of both phosphate OH groups. It derives from a D-glucose. It is a conjugate base of a 2-deoxy-D-glucose 6-phosphate.
SMILES: C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O
The molecule is a UDP-4-dehydro-6-deoxy-D-glucose obtained by deprotonation of the phosphate OH groups of UDP-4-dehydro-6-deoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of an UDP-4-dehydro-6-deoxy-alpha-D-glucose.
SMILES: C(CON=C(N)N)[C@@H](C(=O)[O-])[NH3+]
The molecule is l-Canavanine in zwitterionic form. It is a conjugate base of a L-canavanine(1+). It is a tautomer of a L-canavanine.