description
stringlengths 16
1.13k
| isomeric_smiles
stringlengths 5
503
|
|---|---|
Adenosine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as an EC 3.1.3.11 (fructose-bisphosphatase) inhibitor, an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an adenosine A1 receptor agonist, a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate base of an adenosine 5'-monophosphate(1+). It is a conjugate acid of an adenosine 5'-monophosphate(2-). | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
Methicillin is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 2,6-dimethoxybenzoyl group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a methicillin(1-). | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C |
Cloxacillin is a semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6. It has a role as an antibacterial agent and an antibacterial drug. It is a semisynthetic derivative, a penicillin allergen and a penicillin. It is functionally related to an oxacillin. It is a conjugate acid of a cloxacillin(1-). | CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O |
Aurothioglucose is a member of oxanes. | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)[S-])O)O)O)O.[Au+] |
L-leucine is the L-enantiomer of leucine. It has a role as a plant metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a leucine and a L-alpha-amino acid. It is a conjugate base of a L-leucinium. It is a conjugate acid of a L-leucinate. It is an enantiomer of a D-leucine. It is a tautomer of a L-leucine zwitterion. | CC(C)C[C@@H](C(=O)O)N |
(R)-lipoic acid is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has a role as a prosthetic group, a nutraceutical and a cofactor. It is a lipoic acid, a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It is functionally related to an octanoic acid. It is a conjugate acid of a (R)-lipoate. It is an enantiomer of a (S)-lipoic acid. | C1CSS[C@@H]1CCCCC(=O)O |
Androst-4-ene-3,17-dione is a 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(4) steroid. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C |
Cytidine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and a cytidine 5'-phosphate. It is a conjugate acid of a cytidine 5'-monophosphate(2-). | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O |
CDP is a pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-diphosphate and a cytidine 5'-phosphate. It is a conjugate acid of a CDP(3-). | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O |
UTP is a pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-triphosphate and a uridine 5'-phosphate. It is a conjugate acid of an UTP(4-) and an UTP(3-). | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
Beta-lactose is the beta-anomer of lactose. | 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)O)O |
L-methionine is the L-enantiomer of methionine. It has a role as a nutraceutical, a micronutrient, an antidote to paracetamol poisoning, a human metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a methionine and a L-alpha-amino acid. It is a conjugate base of a L-methioninium. It is a conjugate acid of a L-methioninate. It is an enantiomer of a D-methionine. It is a tautomer of a L-methionine zwitterion. | CSCC[C@@H](C(=O)O)N |
L-phenylalanine is the L-enantiomer of phenylalanine. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, an algal metabolite, a mouse metabolite, a human xenobiotic metabolite and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a phenylalanine and a L-alpha-amino acid. It is a conjugate base of a L-phenylalaninium. It is a conjugate acid of a L-phenylalaninate. It is an enantiomer of a D-phenylalanine. It is a tautomer of a L-phenylalanine zwitterion. | C1=CC=C(C=C1)C[C@@H](C(=O)O)N |
11-deoxycorticosterone is a mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group. It has a role as a human metabolite and a mouse metabolite. It is a mineralocorticoid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid and a primary alpha-hydroxy ketone. It is functionally related to a progesterone. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C |
(S)-colchicine is a colchicine that has (S)-configuration. It is a secondary metabolite, has anti-inflammatory properties and is used to treat gout, crystal-induced joint inflammation, familial Mediterranean fever, and many other conditions. It has a role as a mutagen, an anti-inflammatory agent and a gout suppressant. It is a colchicine and an alkaloid. It is an enantiomer of a (R)-colchicine. | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
Cytidine is a pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a cytosine. | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
CTP is a pyrimidine ribonucleoside 5'-triphosphate and a cytidine 5'-phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a CTP(4-) and a CTP(3-). | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
Strophanthidin is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a 19-oxo steroid, a member of cardenolides and a steroid aldehyde. It is functionally related to a 5beta-cardanolide. | C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O |
Oxacillin is a penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6beta. It has a role as an antibacterial agent and an antibacterial drug. It is a conjugate acid of an oxacillin(1-). | CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O |
Cycloheximide is a dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. It has a role as a bacterial metabolite, a protein synthesis inhibitor, a neuroprotective agent, an anticoronaviral agent and a ferroptosis inhibitor. It is a member of piperidones, a piperidine antibiotic, an antibiotic fungicide, a dicarboximide, a secondary alcohol and a cyclic ketone. It is functionally related to a piperidine-2,6-dione. | C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C |
Fluocinolone acetonide is a fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a cyclic ketal, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, an organic heteropentacyclic compound and a primary alpha-hydroxy ketone. | C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O |
Triamcinolone diacetate is a corticosteroid hormone. | CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)OC(=O)C)O |
Gliotoxin is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi. It has a role as a mycotoxin, an immunosuppressive agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor, a proteasome inhibitor and an antifungal agent. It is an organic disulfide, a pyrazinoindole, an organic heterotetracyclic compound and a dipeptide. | CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O |
Norethisterone is a 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen. It has a role as a synthetic oral contraceptive and a progestin. It is a 17beta-hydroxy steroid, a terminal acetylenic compound, a tertiary alcohol and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34 |
Norethynodrel is an oxo steroid. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4 |
D-cycloserine is a 4-amino-1,2-oxazolidin-3-one that has R configuration. It is an antibiotic produced by Streptomyces garyphalus or S. orchidaceus and is used as part of a multi-drug regimen for the treatment of tuberculosis when resistance to, or toxicity from, primary drugs has developed. An analogue of D-alanine, it interferes with bacterial cell wall synthesis in the cytoplasm by competitive inhibition of L-alanine racemase (which forms D-alanine from L-alanine) and D-alanine--D-alanine ligase (which incorporates D-alanine into the pentapeptide required for peptidoglycan formation and bacterial cell wall synthesis). It has a role as an antitubercular agent, an antiinfective agent, an antimetabolite, a metabolite and a NMDA receptor agonist. It is an organooxygen heterocyclic antibiotic, an organonitrogen heterocyclic antibiotic and a 4-amino-1,2-oxazolidin-3-one. It is a conjugate base of a D-cycloserine(1+). It is an enantiomer of a L-cycloserine. It is a tautomer of a D-cycloserine zwitterion. | C1[C@H](C(=O)NO1)N |
17alpha-hydroxyprogesterone is a 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone. It has a role as a metabolite, a progestin, a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a progesterone. | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O |
Tubercidin is an N-glycosylpyrrolopyrimidine that is adenosine in which the in the 5-membered ring that is not attached to the ribose moiety is replaced by a carbon. Tubercidin is produced in the culture broth of Streptomyces tubericidus. It has a role as an antineoplastic agent, a bacterial metabolite and an antimetabolite. It is a N-glycosylpyrrolopyrimidine, a ribonucleoside and an antibiotic antifungal agent. | C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
Ampicillin is a penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin, a penicillin allergen and a beta-lactam antibiotic. It is a conjugate acid of an ampicillin(1-). | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C |
D-mannitol is the D-enantiomer of mannitol. It has a role as an osmotic diuretic, a sweetening agent, an antiglaucoma drug, a metabolite, an allergen, a hapten, a food bulking agent, a food anticaking agent, a food humectant, a food stabiliser, a food thickening agent, an Escherichia coli metabolite and a member of compatible osmolytes. | C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O |
Cytarabine is a pyrimidine nucleoside in which cytosine is attached to D-arabinofuranose via a beta-N(1)-glycosidic bond. Used mainly in the treatment of leukaemia, especially acute non-lymphoblastic leukaemia, cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. It also has antiviral and immunosuppressant properties. It has a role as an antineoplastic agent, an antimetabolite, an antiviral agent and an immunosuppressive agent. It is a beta-D-arabinoside, a pyrimidine nucleoside and a monosaccharide derivative. It is functionally related to a cytosine. | C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O |
Beta-maltose is a maltose that has beta-configuration at the reducing end anomeric centre. It has a role as a geroprotector. | 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)O)O |
Trifluridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-trifluoromethyluracil as the nucleobase. An antiviral drug used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis. It has a role as an antiviral drug, an antimetabolite, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an antineoplastic agent. It is a nucleoside analogue, an organofluorine compound and a pyrimidine 2'-deoxyribonucleoside. | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O |
L-ornithine is an optically active form of ornithine having L-configuration. It has a role as a hepatoprotective agent, an algal metabolite and a mouse metabolite. It is an ornithine and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-ornithinium(1+). It is a conjugate acid of a L-ornithinate. It is an enantiomer of a D-ornithine. | C(C[C@@H](C(=O)O)N)CN |
L-asparagine is an optically active form of asparagine having L-configuration. It has a role as a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a plant metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, an asparagine and a L-alpha-amino acid. It is a conjugate base of a L-asparaginium. It is a conjugate acid of a L-asparaginate. It is an enantiomer of a D-asparagine. It is a tautomer of a L-asparagine zwitterion. | C([C@@H](C(=O)O)N)C(=O)N |
L-histidine is the L-enantiomer of the amino acid histidine. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a proteinogenic amino acid, a histidine and a L-alpha-amino acid. It is a conjugate base of a L-histidinium(1+). It is a conjugate acid of a L-histidinate(1-). It is an enantiomer of a D-histidine. It is a tautomer of a L-histidine zwitterion. | C1=C(NC=N1)C[C@@H](C(=O)O)N |
Medroxyprogesterone acetate is an acetate ester resulting from the formal condensation of the 17alpha-hydroxy group of medroxyprogesterone with the carboxy group of acetic acid. A widely used progestin in menopausal hormone therapy and in progestogen-only birth control. It has a role as a progestin, an androgen, a female contraceptive drug, a synthetic oral contraceptive, an adjuvant, an inhibitor, an antioxidant and an antineoplastic agent. It is a steroid ester, an acetate ester, a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a corticosteroid. It is functionally related to a medroxyprogesterone. | C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C |
Veratridine is a steroid. It has a role as a sodium channel modulator. It is functionally related to a cevane. | C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O |
L-valine is the L-enantiomer of valine. It has a role as a nutraceutical, a micronutrient, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a valine and a L-alpha-amino acid. It is a conjugate base of a L-valinium. It is a conjugate acid of a L-valinate. It is an enantiomer of a D-valine. It is a tautomer of a L-valine zwitterion. | CC(C)[C@@H](C(=O)O)N |
L-threonine is an optically active form of threonine having L-configuration. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a threonine and a L-alpha-amino acid. It is a conjugate base of a L-threoninium. It is a conjugate acid of a L-threoninate. It is an enantiomer of a D-threonine. It is a tautomer of a L-threonine zwitterion. | C[C@H]([C@@H](C(=O)O)N)O |
Mestranol is a terminal acetylenic compound that is (17alpha)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17. It has a role as a prodrug and a xenoestrogen. It is a 17beta-hydroxy steroid, a terminal acetylenic compound and an aromatic ether. It is functionally related to a 17beta-estradiol. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC |
Methandrostenolone is an organic molecular entity. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C |
Cordycepin is a 3'-deoxyribonucleoside and a member of adenosines. It has a role as an antimetabolite and a nucleoside antibiotic. | C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO |
L-tryptophan is the L-enantiomer of tryptophan. It has a role as an antidepressant, a nutraceutical, a micronutrient, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tryptophan and a L-alpha-amino acid. It is a conjugate base of a L-tryptophanium. It is a conjugate acid of a L-tryptophanate. It is an enantiomer of a D-tryptophan. It is a tautomer of a L-tryptophan zwitterion. | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N |
L-isoleucine is the L-enantiomer of isoleucine. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, an isoleucine and a L-alpha-amino acid. It is a conjugate base of a L-isoleucinium. It is a conjugate acid of a L-isoleucinate. It is an enantiomer of a D-isoleucine. It is a tautomer of a L-isoleucine zwitterion. | CC[C@H](C)[C@@H](C(=O)O)N |
L-arginine is an L-alpha-amino acid that is the L-isomer of arginine. It has a role as a nutraceutical, a biomarker, a micronutrient, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, an arginine and a L-alpha-amino acid. It is a conjugate base of a L-argininium(1+). It is a conjugate acid of a L-argininate. It is an enantiomer of a D-arginine. | C(C[C@@H](C(=O)O)N)CN=C(N)N |
Triamcinolone acetonide is a synthetic glucocorticoid that is the 16,17-acetonide of triamcinolone. Used to treat various skin infections. It has a role as an anti-inflammatory drug and an anti-allergic agent. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a cyclic ketal, a fluorinated steroid and a primary alpha-hydroxy ketone. It is functionally related to a triamcinolone. It derives from a hydride of a pregnane. | C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O |
Sarmentogenin is a member of the class of cardenolides that is 5beta-card-20(22)-enolide which is substituted by hydroxy groups at the 3beta, 11alpha, and 14beta positions. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a member of cardenolides. It derives from a hydride of a 5beta-cardanolide. | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O |
Fluoxymesterone is an anabolic androgenic steroid, a 17beta-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid and a 3-oxo-Delta(4) steroid. It has a role as an antineoplastic agent and an anabolic agent. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F |
Gibberellin A3 is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi,it differs from gibberellin A1 in the presence of a double bond between C-3 and C-4. It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid, an organic heteropentacyclic compound and a C19-gibberellin. It is a conjugate acid of a gibberellin A3(1-). | C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O |
(-)-quinic acid is the (-)-enantiomer of quinic acid. It is a conjugate acid of a (-)-quinate. It is an enantiomer of a (+)-quinic acid. | C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O |
Dimethisterone is a 3-hydroxy steroid. It has a role as an androgen. | CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O |
(R)-pantothenic acid is a pantothenic acid having R-configuration. It has a role as an antidote to curare poisoning, a human blood serum metabolite and a geroprotector. It is a vitamin B5 and a pantothenic acid. It is a conjugate acid of a (R)-pantothenate. | CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O |
(5alpha)-cholestan-3beta-ol is a cholestanoid that is (5alpha)-cholestane substituted by a beta-hydroxy group at position 3. It is a cholestanoid and a 3beta-hydroxy steroid. It derives from a hydride of a 5alpha-cholestane. | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C |
3,7,12-trioxo-5beta-cholanic acid is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate. | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C |
Taurocholic acid is a bile acid taurine conjugate of cholic acid that usually occurs as the sodium salt of bile in mammals. It has a role as a human metabolite. It is an amino sulfonic acid and a bile acid taurine conjugate. It is functionally related to a cholic acid. It is a conjugate acid of a taurocholate. | C[C@H](CCC(=O)NCCS(=O)(=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 |
Lysergic acid is an ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a carboxy group at the 8-position. It derives from a hydride of a 6-methylergoline. | CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O |
6alpha-methylprednisolone is the 6alpha-stereoisomer of 6-methylprednisolone. It has a role as an anti-inflammatory drug, a neuroprotective agent, an antiemetic, an adrenergic agent, a xenobiotic and an environmental contaminant. It is a 6-methylprednisolone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. | C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O |
4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is a cholanoid. | CC(CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
Ethyl (4beta,8alpha,9R)-6'-methoxycinchonan-9-yl carbonate is a cinchona alkaloid. | CCOC(=O)O[C@@H]([C@@H]1C[C@H]2CCN1C[C@@H]2C=C)C3=C4C=C(C=CC4=NC=C3)OC |
Rotenone is a member of the class of rotenones that consists of 1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one substituted at position 2 by a prop-1-en-2-yl group and at positions 8 and 9 by methoxy groups (the 2R,6aS,12aS-isomer). A non-systemic insecticide, it is the principal insecticidal constituent of derris (the dried rhizome and root of Derris elliptica). It has a role as a phytogenic insecticide, a mitochondrial NADH:ubiquinone reductase inhibitor, a metabolite, an antineoplastic agent, a toxin and a piscicide. It is an organic heteropentacyclic compound and a member of rotenones. | CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC |
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione is a flavin. | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](CO)O)O)O |
Syrosingopine is a yohimban alkaloid. | CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)OC |
Phenoxymethylpenicillin is a penicillin compound having a 6beta-(phenoxyacetyl)amino side-chain. It is a penicillin allergen and a penicillin. It is a conjugate acid of a phenoxymethylpenicillin(1-). | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C |
Isosorbide dinitrate is a nitrate ester and a glucitol derivative. It has a role as a vasodilator agent and a nitric oxide donor. | C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-] |
Penicillanic acid is a penam that consists of 3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane bearing a carboxy group at position 2 and having (2S,5R)-configuration. | CC1([C@@H](N2[C@H](S1)CC2=O)C(=O)O)C |
D-arabinopyranose is d-Arabinose in its pyranose form. | C1[C@H]([C@H]([C@@H](C(O1)O)O)O)O |
Keto-L-sorbose is a L-sorbose. It is an enantiomer of a keto-D-sorbose. | C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O |
Xylitol is a pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group. It has a role as a sweetening agent, an allergen, a hapten, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. | C([C@H](C([C@H](CO)O)O)O)O |
D-glucono-1,5-lactone is an aldono-1,5-lactone obtained from D-gluconic acid. It has a role as an animal metabolite and a mouse metabolite. It is a gluconolactone and an aldono-1,5-lactone. It is functionally related to a D-gluconic acid. | C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O |
Pseudoephedrine is a member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is replaced by a methyl group. It has a role as a sympathomimetic agent, an anti-asthmatic drug, a bronchodilator agent, a vasoconstrictor agent, a central nervous system drug, a nasal decongestant, a xenobiotic and a plant metabolite. It is a secondary alcohol, a secondary amino compound and a member of phenylethanolamines. It is a conjugate base of a pseudoephedrine(1+). | C[C@@H]([C@H](C1=CC=CC=C1)O)NC |
Lactobionic acid is a disaccharide formed between beta-D-galactose and D-gluconic acid. It has a role as an antioxidant. It is functionally related to a lactose. It is a conjugate acid of a lactobionate. | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O |
5-O-phosphono-alpha-D-ribofuranosyl diphosphate is a derivative of alpha-D-ribose having a phosphate group at the 5-position and a diphosphate at the 1-position. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is functionally related to an alpha-D-ribose. It is a conjugate acid of a 5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-). | C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O |
5-oxo-L-proline is an optically active form of 5-oxoproline having L-configuration. It has a role as an algal metabolite. It is a L-proline derivative, a non-proteinogenic L-alpha-amino acid and a 5-oxoproline. It is a conjugate acid of a 5-oxo-L-prolinate. It is an enantiomer of a 5-oxo-D-proline. | C1CC(=O)N[C@@H]1C(=O)O |
Alpha,alpha-trehalose is a trehalose in which both glucose residues have alpha-configuration at the anomeric carbon. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a geroprotector. | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O |
(S)-(-)-citronellol is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3S-enantiomer). It is an enantiomer of a (R)-(+)-citronellol. | C[C@@H](CCC=C(C)C)CCO |
Ergotamine 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, a mycotoxin and an oxytocic. It is a conjugate base of an ergotamine(1+). | 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 |
Estradiol dipropionate is a steroid ester. | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C |
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is an ergoline alkaloid. | CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C |
2-Quinuclidinemethanol, alpha-4-quinolyl, 5-vinyl- is a cinchona alkaloid. | C=CC1CN2CCC1CC2[C@H](C3=CC=NC4=CC=CC=C34)O |
Framycetin is a tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B. It has a role as an antibacterial drug, an allergen and an Escherichia coli metabolite. It is a conjugate base of a framycetin(6+). | C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N |
Deserpidine is an alkaloid ester, a methyl ester, a benzoate ester, an organic heteropentacyclic compound and a yohimban alkaloid. It derives from a hydride of a yohimban. | CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
N-methylglucamine is a hexosamine that is D-glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis. It is a hexosamine and a secondary amino compound. | CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O |
UDP-alpha-D-glucose is the alpha-anomer of UDP-alpha-D-glucose. It is used in nucleotide sugars metabolism. It has a role as a fundamental metabolite. It is a conjugate acid of an UDP-alpha-D-glucose(2-). | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
5-fluorodeoxyuridine monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O |
D-thyroxine is the D-enantiomer of thyroxine. It is a thyroxine and a D-tyrosine derivative. It is an enantiomer of a L-thyroxine. | C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@H](C(=O)O)N |
Shikimic acid is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid substituted by hydroxy groups at positions 3, 4 and 5 (the 3R,4S,5R stereoisomer). It is an intermediate metabolite in plants and microorganisms. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a cyclohexenecarboxylic acid, a hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a shikimate. | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O |
Protoveratrine A is an alkaloid. | CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O |
Pregnenolone is a 20-oxo steroid that is pregn-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a C21-steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a pregnane. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
(20S)-20-hydroxypregn-4-en-3-one is a 20-hydroxypregn-4-en-3-one. It has a role as a human metabolite and a mouse metabolite. | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O |
Yohimbine is an indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist and a dopamine receptor D2 antagonist. It is functionally related to a yohimbic acid. | COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O |
3-O-methyl-D-glucose is a D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 3 has been substituted by a methyl group. It is a non-metabolisable glucose analogue that is not phosphorylated by hexokinase and is used as a marker to assess glucose transport by evaluating its uptake within various cells and organ systems. It is functionally related to an aldehydo-D-glucose. | CO[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)O |
(2R,3R,4S,5R)-2-(6-amino-2-chloro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol is a purine nucleoside. | C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)N |
2-fluoroadenosine is a member of adenosines and an organofluorine compound. | C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)F)N |
Nafcillin is a penicillin in which the substituent at position 6 of the penam ring is a (2-ethoxy-1-naphthoyl)amino group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a nafcillin(1-). | CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O |
Potassium L-tartrate is the potassium salt of L-tartaric acid. It contains a L-tartrate(2-). | [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[K+].[K+] |
D-proline is the D-enantiomer of proline. It has a role as a mouse metabolite. It is a D-alpha-amino acid and a proline. It is a conjugate base of a D-prolinium. It is a conjugate acid of a D-prolinate. It is an enantiomer of a L-proline. It is a tautomer of a D-proline zwitterion. | C1C[C@@H](NC1)C(=O)O |
(2R)-2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol is a tocopherol. | CC1=CC(=C(C2=C1O[C@](CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O |
Scopolamine-N-butyl is a 3-hydroxy carboxylic acid. | CCCC[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4)C |
Quinestrol is a 17-hydroxy steroid and a terminal acetylenic compound. It has a role as a xenoestrogen. It is functionally related to a 17beta-estradiol. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5 |