anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3 is N-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COP(=O)(N)SC is an organic thiophosphate resulting from the N-deacylation of the proinsecticide acephate. It has a role as an acaricide, an agrochemical and an avicide. It is an organic thiophosphate, a phosphoramide and an organothiophosphate insecticide.
The molecule CCC1CN(C(=O)C(=O)N1)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)NCCCC[C@@H](C(=O)O)N is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of piperacillin by the epsilon-amino group of the L-lysine molecule. It contains a piperacilloyl group. It derives from a piperacillin.
The molecule [H][C@@]1(OC[C@@H](O)[C@H]1c1ccc(O)c(OC)c1)[C@H](O)c1ccc(O)c(OC)c1 [H][C@@]1(OC[C@@H](O)[C@H]1c1ccc(O)c(OC)c1)[C@H](O)c1ccc(O)c(OC)c1 is Metasequirin E. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule BrC(Br)=CCCCCCCCCC#CC#CCCCC(=O)O BrC(Br)=CCCCCCCCCC#CC#CCCCC(=O)O is 18,18-dibromo-17-octadecene-5,7-diynoic acid methyl ester. It is also related to or classified as long-chain fatty acid  .
The molecule O1[C@H]([C@@H](O)[C@H](O)[C@H]1O)CO O1[C@H]([C@@H](O)[C@H](O)[C@H]1O)CO is an L-xylofuranose that has beta configuration at the anomeric centre. It is also related to or classified as L-xylofuranose  .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F is 1-(2-fluorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O is a synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy. It has a role as a laxative and a gastrointestinal drug.
The molecule CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-] is an organic chloride salt having N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium as the counterion. An amphoteric dye commonly used as a fluorochrome. It has a role as a fluorochrome, a fluorescent probe and a histological dye. It is an organic chloride salt and a xanthene dye. It contains a rhodamine B(1+).
The molecule C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O is a citrate salt of tandospirone , comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has a role as an anxiolytic drug and an antidepressant. It contains a tandospirone(1+).
The molecule COc1cc(\C=C\[C@H]([C@H](O)CO)c2ccc(O)c(OC)c2)ccc1O COc1cc(\C=C\[C@H]([C@H](O)CO)c2ccc(O)c(OC)c2)ccc1O is Metasequirin D. It has the role of metabolite . It is also related to or classified as phenylpropanoid .
The molecule CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O is 5-acetamido-6-formamido-3-methyluracil. It has the role of mouse metabolite . Its functional parent is uracil . It is also related to or classified as formamidopyrimidine .
The molecule O1[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO O1[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO is A beta-D-Glcp-(1->6)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is beta-D-glucose . Its functional parent is alpha-D-galactose . It is also related to or classified as beta-D-Glcp-(1->6)-D-Galp  .
The molecule [O-][Mo](=O)(=O)[O-] is a divalent inorganic anion obtained by removal of both protons from molybdic acid It has a role as an Escherichia coli metabolite. It is a divalent inorganic anion and a molybdenum oxoanion. It is a conjugate base of a hydrogenmolybdate.
The molecule C/C(=C\\C(=O)O)/CC(=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 is the S-(trans-3-methylglutaconyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A and an (E)-3-methylglutaconic acid. It is a conjugate acid of a trans-3-methylglutaconyl-CoA(5-).
The molecule CC(C)[C@@H]1C=CC(=C)[C@]11CCC(=CC1)C(O)=O CC(C)[C@@H]1C=CC(=C)[C@]11CCC(=CC1)C(O)=O is (-)-rel-acora-2,4(14),8-trien-15-oic acid. It has the role of metabolite . It is also related to or classified as enol ether  . It is also related to or classified as enone  .
The molecule C[C@H]1[C@@H]([C@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O)O is a dTDP-sugar having beta-L-mycarose as the sugar component. It has a role as a metabolite. It is a conjugate acid of a dTDP-beta-L-mycarose(2-).
The molecule CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 is a member of the class of thiazolidenediones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-(5-ethylpyridin-2-yl)ethoxy group at position 4 of the phenyl ring. It exhibits hypoglycemic activity. It has a role as an insulin-sensitizing drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and a xenobiotic. It is a member of thiazolidinediones, an aromatic ether and a member of pyridines.
The molecule [H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(=O)OC)O2 [H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(=O)OC)O2 is the methyl ester of amphotericin B. It has the role of metabolite . It has the role of antiinfective agent . It has the role of antifungal agent . Its functional parent is amphotericin B . It is also related to or classified as macrolide  . It is also related to or classified as methyl ester  . It is also related to or classified as monosaccharide derivative .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=NC=C4 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=NC=C4 is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC\\1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)C=O)C=C)C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C=C)C)CCC(=O)O is a linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is an arenecarbaldehyde, an aromatic ketone, a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a mycobilin b(2-).
The molecule [H][C@@]12CCC3=C(C[C@H](O)[C@@](C)(C3)C=C)[C@@]1(C)CCC[C@@]2(C)C(O)=O [H][C@@]12CCC3=C(C[C@H](O)[C@@](C)(C3)C=C)[C@@]1(C)CCC[C@@]2(C)C(O)=O is 12alpha-hydroxy-8,15-isopimaradien-18-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC=C(C=C4)O)O)O is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(4-hydroxyphenyl)propionic acid. It is a conjugate acid of a 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4-).
The molecule CC(=O)Nc1ccc(OS(O)(=O)=O)cc1 CC(=O)Nc1ccc(OS(O)(=O)=O)cc1 is an aryl sulfate that is paracetamol in which the hydroxy group has been replaced by a sulfooxy group. It has the role of drug metabolite . Its functional parent is paracetamol . It is also related to or classified as acetamides , aryl sulfate .
The molecule CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O is an organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has a role as a nutraceutical and a coenzyme. It derives from a pantothenic acid.
The molecule [H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CC[C@@H](C)[C@@]2(C)O [H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CC[C@@H](C)[C@@]2(C)O is Metasequoic acid C, (rel)-. It has the role of metabolite . It is also related to or classified as carbocyclic fatty acid .
The molecule CC[C@H]1CCC[C@H](CC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)NC)O)C is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl group at positions 3 and 7 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is an aminoglycoside, a lactam and a macrocycle. It derives from a fluvirucin A1.
The molecule [O-]C(=O)\C=C\C=C/C([O-])=O [O-]C(=O)\C=C\C=C/C([O-])=O is A muconate that is the dianion obtained by the deprotonation of both the carboxy groups of cis,trans-muconic acid. It has the role of human xenobiotic metabolite . It is also related to or classified as muconate  . It is also related to or classified as dicarboxylic acid dianion  .
The molecule C1=C[C@@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F C1=C[C@@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F is 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule [H]\C(C)=C(/C)C(O)=O [H]\C(C)=C(/C)C(O)=O is the (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae. It has the role of plant metabolite . Its functional parent is isocrotonic acid . It is also related to or classified as 2-methylbut-2-enoic acid  .
The molecule [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@H](C(C)(C)O)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@H](C)CCC(CC)C(C)=C [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@H](C(C)(C)O)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@H](C)CCC(CC)C(C)=C is Metaseglyptorin A. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule C([C@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O is the (1R,2R)-stereoisomer of isocitric acid. It is a conjugate acid of a L-erythro-isocitrate(3-). It is an enantiomer of a D-erythro-isocitric acid.
The molecule C(C(C(C(C(/C=N/O)O)O)O)O)O is a pentol consisting of 1-(hydroxyimino)hexane with five hydroxy substituents placed at positions 2, 3, 4, 5 and 6. It is an aliphatic aldoxime, a pentol and an aldohexose derivative.
The molecule CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)[O-].C(CO)[NH3+] is an organoammonium salt that is the ethanolamine salt of piroctone. It has a role as an antiseborrheic and a drug allergen. It is an organoammonium salt and a hydroxypyridone antifungal drug. It contains an ethanolaminium(1+) and a piroctone.
The molecule CC1=CNN=C1 is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 4. It has a role as an antidote, a protective agent and an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor. It derives from a hydride of a 1H-pyrazole.
The molecule C1=CC(=C(C=C1CC(C(=O)O)N)O)O is a hydroxyphenylalanine carrying hydroxy substituents at positions 3 and 4 of the benzene ring. It has a role as a human metabolite. It is a hydroxyphenylalanine, a tyrosine derivative and a non-proteinogenic alpha-amino acid.
The molecule [H][C@@]1(O[C@H](C)\C=C\[C@@]2(O)[C@H](CO)CC(=O)CC2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O [H][C@@]1(O[C@H](C)\C=C\[C@@]2(O)[C@H](CO)CC(=O)CC2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is Lauroside B. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .
The molecule C[C@H]([C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC)OC(=O)C is an ammonium ion derivative resulting from the protonation of the tertiary amino group of 19-O-acetylhoerhammericine. The major species at pH 7.3. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19-acetoxy group on CHEBI:144372. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-O-acetylhoerhammericine.
The molecule C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O is a third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections. It has a role as an antibacterial drug and a drug allergen.
The molecule [H][C@@]12CC3=C(C)C(=O)O[C@@]3(O)C[C@@]1(C)CCCC2=C [H][C@@]12CC3=C(C)C(=O)O[C@@]3(O)C[C@@]1(C)CCCC2=C is Atractylenolide III. It has the role of metabolite . It is also related to or classified as naphthofuran .
The molecule CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O is a tertiary alcohol and a quaternary ammonium ion. It has a role as an anti-ulcer drug, a muscarinic antagonist and an antispasmodic drug.
The molecule C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O is a tetracarboxylic acid that is benzene substituted by four carboxy groups at positions 1, 2, 4 and 5 respectively. It is a member of benzoic acids and a tetracarboxylic acid.
The molecule O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C=C[C@@H]3C=C[C@@H](O)CCC[C@@H](C1)O)CC(C)C O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C=C[C@@H]3C=C[C@@H](O)CCC[C@@H](C1)O)CC(C)C is Phomopsisin C. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .
The molecule O=C(N1[C@H](CN(C(=O)/C=C/C2=CC=CC=C2)[C@H](C1)CC3=CC=CC=C3)CC4=CC(OC)=C5OCOC5=C4)/C=C/C6=CC=CC=C6 O=C(N1[C@H](CN(C(=O)/C=C/C2=CC=CC=C2)[C@H](C1)CC3=CC=CC=C3)CC4=CC(OC)=C5OCOC5=C4)/C=C/C6=CC=CC=C6 is Hancockiamide I. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule 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)O)O)N is an amino cyclitol glycoside that is 4,6-diaminocyclohexane-1,2,3-triol having a 2,6-diamino-2,6-dideoxy-alpha-D-glucosyl residue attached at position 1 and a beta-D-ribosyl residue attached at position 2. It is an antibiotic produced by Streptomyces ribosidificus (formerly S. thermoflavus). It has a role as a metabolite, an antimicrobial agent and an antibacterial drug. It is an amino cyclitol glycoside and an aminoglycoside antibiotic. It is a conjugate base of a ribostamycin(4+).
The molecule [H][C@@]12[C@H](CC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)(C)O)OC(C)=O [H][C@@]12[C@H](CC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)(C)O)OC(C)=O is (1R,2E,4R,7E,10S,11S,12R)-10-acetoxy-18-hydroxy-2,7-dolabelladiene. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-] is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Ponceau S. It is a conjugate base of a Ponceau S (acid form).
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C is N-[(5R,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C1OCC2=CC[C@@H]3[C@@](C2=C1)(CCC[C@@]3(C(=O)O)C)C O=C1OCC2=CC[C@@H]3[C@@](C2=C1)(CCC[C@@]3(C(=O)O)C)C is Oidiodendronic acid. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule O1[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO O1[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO is an alpha-D-Galp-(1->6)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-D-Galp-(1->6)-D-Galp  .
The molecule C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'-linkages. It is an adenyl ribonucleotide, a cyclic purine dinucleotide and a guanyl ribonucleotide. It is a conjugate acid of a c-GMP-AMP(2-).
The molecule [H][C@@]12CCC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)(C)O [H][C@@]12CCC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)(C)O is (1R,2E,4R,7E,11S,12R)-18-hydroxy-2,7-dolabelladiene. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CC(=O)C1=NCCCC1 is a tetrahydropyridine compound, bearing an acetyl group in the 6-position. It has a role as a Maillard reaction product. It is a tautomer of a 6-acetyl-1,2,3,4-tetrahydropyridine.
The molecule [O-]C(=O)\C=C\C=C\C([O-])=O [O-]C(=O)\C=C\C=C\C([O-])=O is A muconate that is the dianion obtained by the deprotonation of both the carboxy groups of trans,trans-muconic acid. It has the role of human xenobiotic metabolite . It is also related to or classified as muconate  . It is also related to or classified as dicarboxylic acid dianion  .
The molecule C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F is N-[(2R,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .
The molecule C1=CC=C2C(=C1)C=C(N2)/C=C/C(=O)O is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-2-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid.
The molecule C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)NO is conjugate acid of N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine having an anionic carboxy group and protonated amiino and guanidino groups. It is the principal microspecies present at pH 7.3. It is a conjugate acid of a N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine.
The molecule [H][C@@]12CCC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)=C [H][C@@]12CCC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)=C is rel-(1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C[C@H]1CC[C@@]2([C@H]1C[C@@H](CCC2=C)C(=C)C)OO is a guaiane sesquiterpenoid that is guaia-10(15),11-diene substituted by a alpha-hydroperoxy group at position 1. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a guaiane sesquiterpenoid and a peroxol.
The molecule C/C(=N\\N=C(N)N)/C=N/N=C(N)N is a hydrazone obtained by formal condensation of the two carbonyl groups of methylglyoxal with the primary amino groups of two molecules of aminoguanidine. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It is a hydrazone and a member of guanidines. It derives from a methylglyoxal and an aminoguanidine. It is a conjugate base of a mitoguazone(2+).
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C is N-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucoypranose and D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
The molecule C[C@H](CCCC(C)(C)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 is a 25-hydroxy steroid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a hydride of a 5alpha-cholane.
The molecule [H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)CC[C@@]2(O)C(C)C [H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)CC[C@@]2(O)C(C)C is rel-(1R,3E,7E,11R,12R)-12-Hydroxy-3,7-dolabelladiene. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N)C(=O)[O-] is trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an imidazolyl carboxylic acid anion. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid.
The molecule C1=C[C@@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F C1=C[C@@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F is 4-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CCCC\C=C/CCCCCCCC([O-])=O CCCC\C=C/CCCCCCCC([O-])=O is A tetradecenoate that is the conjugate base of myristoleic acid. It has the role of plant metabolite . It is also related to or classified as tetradecenoate  .
The molecule [H][C@@]12CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)(C)O [H][C@@]12CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)(C)O is 2-((1S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulen-1-yl)propan-2-ol. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)O is a linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->2)- and an alpha-(1->3)- linkage. It has a role as an epitope.
The molecule C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O is an optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-HIV agent, an anti-obesity agent, a bacterial metabolite, a hypoglycemic agent, a hepatoprotective agent and a plant metabolite.
The molecule O=C1C2=C(O)C3=C(C4=C(O)C=C(CCCCC)C=C4C[C@@H]3O)C=C2C(=O)C=5C1=C(O)C=C(O)C5 O=C1C2=C(O)C3=C(C4=C(O)C=C(CCCCC)C=C4C[C@@H]3O)C=C2C(=O)C=5C1=C(O)C=C(O)C5 is Bequinostatin B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .