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BASF 19

All-trans-3,4-didehydroretinoic acid is a retinoid obtained by 3,4-desaturation of beta-ionone ring of all-trans-retinoic acid It has a role as a human xenobiotic metabolite. It is a vitamin A and a retinoid. It is functionally related to an all-trans-retinoic acid.

CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C

Epidihydrocholesterin is a 5alpha-chloestane compound having a 3alpha-hydroxy substituent. It has a role as a human metabolite. It is a 3alpha-sterol and 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

10-Hydroxymorroniside is a glycoside.

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC(O[C@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Devazepide is an indolecarboxamide obtained by formal condensation of the carboxy group of indole-2-carboxylic acid with the exocyclic amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one. A cholecystokinin antagonist used for treatment of gastrointestinal disorders. It has a role as a cholecystokinin antagonist, a gastrointestinal drug, an antineoplastic agent and an apoptosis inducer. It is a 1,4-benzodiazepinone and an indolecarboxamide.

CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5

(-)-Variabilin is a member of pterocarpans.

COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=C(O3)C=C(C=C4)OC)O

Cassyfiline is an aporphine alkaloid.

COC1=C(C=C2C[C@H]3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)O

Nandrolone is a 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. It has a role as a human metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an anabolic androgenic steroid. It derives from a hydride of an estrane.

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34

16-Oxoandrostenediol is a 3-hydroxy steroid. It has a role as an androgen.

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=O)[C@@H]4O)C)O

Alpha-D-galactose 6-sulfate is a D-galactose 6-sulfate that has alpha configuration at the anomeric centre. It is a D-galactose 6-sulfate and a monosaccharide sulfate. It is functionally related to a D-galactose.

C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OS(=O)(=O)O

Nicotinic acid D-ribonucleotide is a D-ribonucleotide having nicotinic acid as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a nicotinate D-ribonucleotide(2-).

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O

3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol is a steroid. It derives from a hydride of an estrane.

CCCCCCCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O

Coronopilin is a sesquiterpene lactone.

C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C

5-O-phosphono-beta-D-ribofuranose is a D-ribofuranose 5-phosphate with an beta-configuration at anomeric position.

C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)O

Piptanthine is an alkaloid.

C1CCN[C@@H](C1)[C@@]23C[C@H](C[C@@H]4[C@@H]2NCCC4)[C@H]5CCCCN5C3

Hydantocidin is an imidazolidine-2,4-dione.

C([C@@H]1[C@H]([C@H]([C@]2(O1)C(=O)NC(=O)N2)O)O)O

5beta-pregnane is a pregnane and a C21-steroid.

CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C

Linifolin A is a sesquiterpene lactone.

C[C@@H]1C[C@H]2[C@H]([C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2

Mycophenolic acid is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an antineoplastic agent, an antimicrobial agent, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an immunosuppressive agent, a mycotoxin, a Penicillium metabolite, an environmental contaminant, a xenobiotic and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, a monocarboxylic acid and a member of 2-benzofurans. It is functionally related to a hex-4-enoic acid. It is a conjugate acid of a mycophenolate.

CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O

Amorphigenin is a member of rotenones.

COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO)OC

1,2-distearoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:0 in which both phosphatidyl acyl groups are specified as stearoyl (octadecanoyl). It is functionally related to an octadecanoic acid.

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

3-oxoglycyrrhetinic acid is a pentacyclic triterpenoid. It is functionally related to a glycyrrhetinic acid. It is a conjugate acid of a 3-oxoglycyrrhetinate.

C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)C(=O)O

Elephantin is a germacrane sesquiterpenoid tumour inhibitor isolated from Elephantopus elatus. It has a role as an antineoplastic agent.

CC(=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O)C

17alpha-Dihydroequilenin is a 3-hydroxy steroid.

C[C@]12CCC3=C([C@@H]1CC[C@H]2O)C=CC4=C3C=CC(=C4)O

Niazirin is a glycoside.

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC#N)O)O)O

Serpentine(1+) is an organic cation that is the conjugate acid of serpentine. It is the major species at pH 7.3. It is a conjugate acid of a serpentine.

C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4

N-acetyl-D-mannosaminolactone is a N-acyl-D-mannosaminolactone. It is functionally related to a 2-amino-2-deoxy-D-mannonic acid.

CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O

Encelin is a eudesmane sesquiterpenoid.

C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)C(=C)C(=O)O3

1-stearoyl-2-acetyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and acetyl respectively. It is functionally related to an acetic acid and an octadecanoic acid.

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

Kurchessine is an aza-steroid.

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C

Alpha-D-Manp-(1->4)-alpha-D-Manp is a glycosylmannose consisting of two alpha-D-mannopyranose residues linked by a (1->4) glycosidic bond.

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

1-methylinosine is inosine carrying a methyl substituent at position 1 on the hypoxanthine ring. It has a role as a metabolite. It is functionally related to an inosine.

CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

N-ethyl-5'-carboxamidoadenosine is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. It has a role as an adenosine A1 receptor agonist, an adenosine A2A receptor agonist, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an antineoplastic agent and a vasodilator agent. It is a member of adenosines and a monocarboxylic acid amide. It is functionally related to an adenosine.

CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

Costaclavine is an alkaloid.

C[C@@H]1C[C@@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C

Gestrinone is an oxo steroid.

CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O

Codonopsine is a member of pyrrolidines.

C[C@@H]1[C@H]([C@@H]([C@H](N1C)C2=CC(=C(C=C2)OC)OC)O)O

Columbin is an organic heterotricyclic compound and an organooxygen compound.

C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O)C)C5=COC=C5

(+)-pisiferic acid is an abietane diterpenoid that is abieta-8,11,13-trien-20-oic acid substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite and an antibacterial agent. It is a tricyclic diterpenoid, a member of phenols, an abietane diterpenoid and a monocarboxylic acid. It is a conjugate acid of a (+)-pisiferate.

CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O

D-ribulose 1,5-bisphosphate is a ribulose phosphate that is D-ribulose attached to phosphate groups at positions 1 and 5. It is an intermediate in photosynthesis. It has a role as an Escherichia coli metabolite and a plant metabolite. It is functionally related to a D-ribulose. It is a conjugate acid of a D-ribulose 1,5-bisphosphate(4-).

C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O

Irofulven is a member of cyclohexenones.

CC1=C(C2=C(C3(CC3)[C@@](C(=O)C2=C1)(C)O)C)CO

Lycorine is an indolizidine alkaloid that is 3,12-didehydrogalanthan substituted by hydroxy groups at positions and 2 and a methylenedioxy group across positions 9 and 10. Isolated from Crinum asiaticum, it has been shown to exhibit antimalarial activity. It has a role as a protein synthesis inhibitor, an antimalarial, a plant metabolite and an anticoronaviral agent. It derives from a hydride of a galanthan.

C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4

(S)-reticuline is the (S)-enantiomer of reticuline. It has a role as an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-reticulinium(1+). It is an enantiomer of a (R)-reticuline.

CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC

Cefalotin is a semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections. It has a role as an antimicrobial agent and an antibacterial drug. It is a semisynthetic derivative, a beta-lactam antibiotic allergen, a cephalosporin, a carboxylic acid, a member of thiophenes and an azabicycloalkene. It is a conjugate acid of a cefalotin(1-).

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O

Crinamidine is an alkaloid.

COC1=C2CN3CC[C@@]4([C@H]3C[C@H]([C@H]5[C@@H]4O5)O)C2=CC6=C1OCO6

Capsidiol is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene bearing additional 1beta- and 3alpha-hydroxy substituents. It is a phytoalexin produced in Nicotiana and Capsicum plant species in response to pathogen attack. It has a role as a plant metabolite and an antifungal agent. It is an eremophilane sesquiterpenoid, a sesquiterpene phytoalexin and a member of octahydronaphthalenes. It is functionally related to a (+)-5-epi-aristolochene.

C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=C)C)O)O

Gastrodin is a glycoside.

C1=CC(=CC=C1CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

Deltamethrin is a cyclopropanecarboxylate ester obtained by formal condensation between 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It is the active insecticide of the proinsecticide tralomethrin. It has a role as a pyrethroid ester insecticide, an agrochemical, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a calcium channel agonist and an antifeedant. It is an aromatic ether, an organobromine compound, a nitrile and a cyclopropanecarboxylate ester. It is functionally related to a cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid.

CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C

Momilactone C is a diterpene lactone.

C[C@]1(CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@@]2(C[C@@H](C[C@@]4(C(=O)O3)C)O)C)C1)C=C

7alpha-hydroxydehydroepiandrosterone is an androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7alpha-position. It has a role as an estrogen, an anti-inflammatory agent, an antioxidant, a rat metabolite and a human xenobiotic metabolite. It is a 17-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, an androstanoid and a 7alpha-hydroxy steroid. It is functionally related to a dehydroepiandrosterone.

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O

Sclareol is a labdane diterpenoid that is labd-14-ene substituted by hydroxy groups at positions 8 and 13. It has been isolated from Salvia sclarea. It has a role as an antimicrobial agent, an apoptosis inducer, a fragrance, an antifungal agent and a plant metabolite.

C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C

Acevaltrate is a fatty acid ester.

CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C

(R)-Indenestrol B is an indene.

CC[C@@H]1C2=C(C=C(C=C2)O)C(=C1C3=CC=C(C=C3)O)C

17beta-Hydroxyestr-5(10)-en-3-one acetate is a steroid ester.

CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3CCC(=O)C4)C

Beta-D-altropyranose is a D-altropyranose that has beta- configuration at the anomeric centre.

C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O

Calcium gluconate is the calcium salt of D-gluconic acid. It has a role as a nutraceutical. It contains a D-gluconate.

C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2]

Hydrocortisone cypionate is a corticosteroid hormone.

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC5CCCC5)O)C)O

Alpha-Elemolic acid is a triterpenoid.

CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)O)C

3-(allyloxy)estra-1,3,5(10)-triene-16alpha,17beta-diol is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 3 is replaced by an allyloxy group. It is a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It is functionally related to an estriol. It derives from a hydride of an estrane.

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC=C

Sucrose 6(F)-phosphate is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It is functionally related to a sucrose. It is a conjugate acid of a sucrose 6(F)-phosphate(2-).

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O

N-ribosylnicotinamide is a pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and a geroprotector. It is a N-glycosylnicotinamide and a pyridine nucleoside.

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N

Nandrolone cyclotate is a steroid ester.

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C45CCC(CC4)(C=C5)C)CCC6=CC(=O)CC[C@H]36

3beta,7alpha,12alpha-Trihydroxychol-5-en-24-oic Acid is a bile acid.

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C

Laminarabiose is a glycosylglucose consisting of D-glucose with undefined anomeric stereochemistry and a beta-D-glucosyl residue attached at the 3-position.

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O

4-Methylumbelliferyl-alpha-D-glucopyranoside is a member of coumarins and a glycoside.

CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

(R,R)-5,11-diethyl-5,6,11,12-tetrahydro-2,8-chrysenediol is a carbotetracyclic compound that is 5,6,11,12-tetrahydrochrysene substituted by hydroxy groups at positions 2 and 8 and by ethyl groups at positions 5 and 11 (the 5R,11R-stereoisomer). It is an agonist of ER-alpha and antagonist of ER-beta receptors. It has a role as an estrogen receptor antagonist, an estrogen receptor agonist, a geroprotector and a neuroprotective agent. It is a carbotetracyclic compound and a polyphenol.

CC[C@@H]1CC2=C(C=CC(=C2)O)C3=C1C4=C(C[C@H]3CC)C=C(C=C4)O

Beta-L-fucose 1-phosphate is the beta-anomer of L-fucose 1-phosphate. It is functionally related to a beta-L-fucose. It is a conjugate acid of a beta-L-fucose 1-phosphate(2-).

C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O

(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

Protoemetine is a member of isoquinolines.

CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC=O)OC)OC

Coprostanol is a member of the class of phytosterols that is 5beta-cholestane carrying a hydroxy substituent at the 3beta-position. It has a role as a plant metabolite, a human urinary metabolite and an environmental contaminant. It is a cholestanoid, a 3-hydroxy steroid and a member of phytosterols. It derives from a hydride of a 5beta-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

Delta(1)-dihydrotestosterone is an anabolic steroid that differs from testosterone by having a 1,2-double bond instead of a 4,5-double bond in its A ring. A potent androgen with anabolic properties, it was legally sold as a prohormone in the U.S.A. until 2005, when it was reclassified as a Schedule III drug. It has a role as an anabolic agent. It is an anabolic androgenic steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(1) steroid.

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C

Alpha-D-glucose 6-phosphate is a D-glucopyranose 6-phosphate where alpha-D-glucose is the sugar component. It has a role as a mouse metabolite. It is functionally related to an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 6-phosphate(2-).

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O

Peonidin 3-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the 5 position of peonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is an oxonium betaine and an anthocyanidin 3-O-beta-D-glucoside. It is a conjugate base of a peonidin 3-O-beta-D-glucoside.

COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

N-acetyl-d-galactosamine 4-sulfate is a hexose.

CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)OS(=O)(=O)O)O

Cholesta-5,7-dien-3beta-ol is a 3beta-sterol, a cholestanoid, a Delta(5),Delta(7)-sterol and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a human metabolite and a mouse metabolite.

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

4-phospho-3-deoxy-D-manno-oct-2-ulosonic acid is a ketoaldonic acid phosphate consisting of 3-deoxy-D-manno-oct-2-ulosonic acid having a phospho group at the 4-position.

C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)OP(=O)(O)O)C(=O)C(=O)O

7beta,12alpha-Dihydroxykaurenolide is a gamma-lactone.

C[C@@]12CCC[C@@]3([C@H]1[C@H]([C@@H]([C@]45[C@H]2C[C@@H]([C@H](C4)C(=C)C5)O)O)OC3=O)C

Trifolirhizin is a member of pterocarpans.

C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6

5'-xanthylic acid is a purine ribonucleoside 5'-monophosphate having xanthine as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a 5'-xanthylate(2-).

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O

Zofenopril is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an apoptosis inhibitor, a cardioprotective agent, an anticonvulsant, a prodrug and a vasodilator agent. It is a thioester, a N-acyl-L-amino acid, an aryl sulfide and a L-proline derivative. It is a conjugate acid of a zofenopril(1-).

C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)O)SC3=CC=CC=C3

Delta7,24-Cholestadien-3beta-ol is a cholestanoid.

C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C

Multiflorine is a member of quinolizidines.

C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4

Aflatoxin B1 is an aflatoxin having a tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. It has a role as a human metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone.

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1

3alpha-Hydroxy-5beta-pregn-16-ene-11,20-dione 3-acetate is a steroid ester.

CC(=O)C1=CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C

(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid is a phenylalanine derivative.

C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I

(-)-secologanin is an iridoid monoterpenoid that is acetaldehyde in which on of the hydrogens of the methyl group has been replaced by a 2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-4-yl group which is substituted at positions 3 and 5 by a vinyl and a methoxycarbonyl group, respectively (the 2S,3R,4S stereoisomer). It has a role as a plant metabolite. It is a beta-D-glucoside, a methyl ester, an aldehyde, an enoate ester, a secoiridoid glycoside and a member of pyrans.

COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

Dioncophylline C is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 5-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antimalarial activity. It has a role as an antimalarial, an antiplasmodial drug and a metabolite. It is an isoquinoline alkaloid, an aromatic ether, a member of naphthols, a member of methylnaphthalenes, a methoxynaphthalene, a member of isoquinolines and a biaryl.

C[C@@H]1CC2=C(C=CC(=C2[C@H](N1)C)O)C3=C4C=CC=C(C4=C(C=C3C)OC)O

N,N-dimethylformamide-d7 is a deuterated compound, a member of formamides and a volatile organic compound. It has a role as a NMR solvent.

[2H]C(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H]

Cularine is an alkaloid.

CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC

Caracurine VII is a monoterpenoid indole alkaloid with formula C19H22N2O2, isolated from several species of Strychnos. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a primary alcohol and an organic heterohexacyclic compound.

C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=CC=CC=C56)O

S-adenosyl-3-thiopropylamine 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.

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O)O)N

3alpha-hydroxy-5beta-pregnan-20-one is the 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as an intravenous anaesthetic, a sedative and a human metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3alpha-hydroxy steroid.

CC(=O)[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

Myrciacitrin I is a flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5, 2' and 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against alpha-glucosidase and aldose reductase. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a trihydroxyflavanone, a flavanone glycoside, a beta-D-glucoside and a monosaccharide derivative.

CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=C(C=CC(=C4)O)O)O

Beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose is a beta-D-galactopyranosyl-(1->4)-D-galactopyranose with a beta-configuration at the reducing-end anomeric centre. It has a role as a bacterial metabolite.

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

2'-deoxyadenosine 3'-monophosphate is a 2'-deoxyadenosine phosphate having a monophosphate group located at the 3'-position. It is a 2'-deoxyadenosine phosphate and a purine 2'-deoxyribonucleoside 3'-monophosphate.

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)OP(=O)(O)O

6beta-hydroxytestosterone is a 17beta-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 6beta-position. It has a role as an androgen, a Daphnia magna metabolite and a human metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a 6beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It is functionally related to a testosterone.

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)CC[C@]34C)O

5alpha-cholestan-3-one is a 3-oxo-5alpha- steroid that is 5alpha-cholestane substituted by an oxo group at position 3. It has a role as a mammalian metabolite. It is a 3-oxo-5alpha-steroid and a 3-oxocholestane. 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(CCC(=O)C4)C)C

Norgesterone is a corticosteroid hormone.

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C=C)O)CCC4=C3CCC(=O)C4

(R)-4-hydroxymandelonitrile beta-D-glucoside is a beta-D-glucoside consisting of (R)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a beta-D-glucoside and a nitrile. It is functionally related to a (R)-prunasin.

C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

Dihydrocubebin is a glycol that is butane-1,4-diol substituted at the 2- and 3-positions by (1,3-benzodioxol-5-yl)methyl groups (the R,R-configuration). It is a lignan, a member of butanediols, a glycol and a member of benzodioxoles.

C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO

Reserpic acid is a yohimban alkaloid.

CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)O)NC5=C4C=CC(=C5)OC)O

Picropodophyllotoxin is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing 3,4,5-trimethoxyphenyl and hydroxy substituents. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an insulin-like growth factor receptor 1 antagonist and a plant metabolite. It is a lignan, a furonaphthodioxole and an organic heterotetracyclic compound.

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O