anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c12 COc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c12 is A monomethoxyflavone that is the 5-methyl ether derivative of myricitrin. Isolated from Rhododendron yedoense var poukhanense, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is myricitrin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as monosaccharide derivative .
The molecule [K+].Nc1nc(nc(C([O-])=O)c1Cl)C1CC1 [K+].Nc1nc(nc(C([O-])=O)c1Cl)C1CC1 is the potassium salt of aminocyclopyrachlor. It has the role of herbicide . It is also related to or classified as potassium salt .
The molecule OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O is the L-enantiomer of idonic acid. It has the role of Escherichia coli metabolite . It is a conjugate acid of L-idonate . It is also related to or classified as idonic acid .
The molecule CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC(=C(C=C3)Cl)Cl)OC)C(=O)O)C is a penicillin that is benzylpenicillin in which the phenylacetyl group has been replaced by a (3,4-dichlorophenyl)(methoxy)acetyl group. It is a mixture of epimers at the methoxy-bearing carbon. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a dichlorobenzene.
The molecule CCC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)CC)C)OC(=O)CC)C is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a sesquiterpenoid, a member of pyridines and a carboxylic ester.
The molecule C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)OO)(O)=O C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)OO)(O)=O is A bis(hydroperoxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroperoxy groups are located at positions 5S and 15S. It has the role of human xenobiotic metabolite . It has the role of human blood serum metabolite . It has the role of rat metabolite . It is a conjugate acid of (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate . It is also related to or classified as bis(hydroperoxy)icosatetraenoic acid .
The molecule CC(=CCO[C@H]1C2=C3[C@H](CC(OO[C@@H](N3C4=C2C=CC(=C4)OC)C=C(C)C)(C)C)N5[C@@]1(C(=O)N6CCC[C@H]6C5=O)O)C is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid obtained by prenylation of the 10-hydroxy group of verruculogen. It has a role as a mycotoxin. It is an aromatic ether, a diol, an indole alkaloid, an organic heterohexacyclic compound and an organic peroxide. It derives from a verruculogen.
The molecule CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CC(C)(C)C CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CC(C)(C)C is 3-[(3,3-dimethyl-1-oxobutyl)amino]-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .
The molecule 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 is trianion of UTP arising from deprotonation of three of the OH groups from the triphosphate moiety. It is a conjugate base of an UTP.
The molecule [H][C@]1(COC(O)(CC)C[C@@H]1O)C(=O)[C@H](CO)[C@H](O)[C@@]1(C)O[C@]1([H])[C@@H](C)\C=C/C [H][C@]1(COC(O)(CC)C[C@@H]1O)C(=O)[C@H](CO)[C@H](O)[C@@]1(C)O[C@]1([H])[C@@H](C)\C=C/C is A member of the class of oxanes isolated from the Mediterranean bryozoan Myriapora truncata and has been shown to exhibit inhibitory activity against murine leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is polyketide . It is also related to or classified as primary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as lactol  . It is also related to or classified as oxanes , beta-hydroxy ketone .
The molecule CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)C(=O)O)Cl)C(=O)NC2=O CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)C(=O)O)Cl)C(=O)NC2=O is 2-chloro-4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-furanyl]benzoic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as benzoic acids .
The molecule Nc1nc(nc(C(O)=O)c1Cl)C1CC1 Nc1nc(nc(C(O)=O)c1Cl)C1CC1 is an organochlorine herbicide, the structure of which is that of pyrimidine-4-carboxylic acid substituted at positions 2, 5 and 6 by cyclopropyl, chloro and amino groups respectively. It has the role of herbicide . It has the role of synthetic auxin . It is a conjugate acid of aminocyclopyrachlor(1-) . It is also related to or classified as organochlorine pesticide , pyrimidines , cyclopropanes .
The molecule C1=CC(=CC=C1CCN)O is a primary amino compound obtained by formal decarboxylation of the amino acid tyrosine. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound and a member of tyramines. It is a conjugate base of a tyraminium.
The molecule CC(=O)CC(C(=O)O)N is a derivative of valeric acid having amino and oxo substituents at the 2- and 4-positions respectively. It is a 4-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a valeric acid. It is a tautomer of a 2-amino-4-oxopentanoic acid zwitterion.
The molecule C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)O C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)O is A dihydroxyicosatetraenoic acid (7E,9E,11Z,14Z)-icosatetraenoic acid in which the two hydroxy substituents are located at positions 5S and 6R. It is a conjugate acid of (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate . It is also related to or classified as dihydroxyicosatetraenoic acid .
The molecule CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C)O is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a diol and a pentacyclic triterpenoid.
The molecule C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO is 2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-6-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule OC(=O)C(\O)=C(/O)C(O)=O OC(=O)C(\O)=C(/O)C(O)=O is A 2-hydroxydicarboxylic acid consisting of fumaric acid having two hydroxy groups at the 2- and 3-positions. Its functional parent is fumaric acid . It is a conjugate acid of dihydroxyfumarate(2-) . It is also related to or classified as 2-hydroxydicarboxylic acid , C4-dicarboxylic acid .
The molecule Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O is A flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-hydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as 4-hydroxybenzoate ester  . It is also related to or classified as trihydroxyflavanone , monosaccharide derivative , flavanone glycoside .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1OCCCCCC(O)=O CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1OCCCCCC(O)=O is A glycoside that consists of alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine in which the hydrogen at the reducing end is substituted by a carboxypentyl group. It is also related to or classified as glycoside  . It is also related to or classified as monocarboxylic acid , trisaccharide derivative .
The molecule CCCCCCCCCCCCCC(=O)N(C)C is a fatty amide obtained by formal condensation of the carboxy group of hexadec-9-enoic acid with dimethylamine. Skin and eye irritant. It has a role as an epitope. It derives from a tetradecanoic acid and a dimethylamine.
The molecule CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O is guanosine with the hydrogen on the hydroxyl at position C-2' substituted with a methyl group. It has the role of metabolite . It is also related to or classified as methylguanosine .
The molecule CCC(O)=O CCC(O)=O is A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. It has the role of antifungal drug . It is a conjugate acid of propionate .  It is also related to or classified as short-chain fatty acid  . It is also related to or classified as saturated fatty acid .
The molecule C(CO)N is a member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary amine, a primary alcohol and a member of ethanolamines. It is a conjugate base of an ethanolaminium(1+).
The molecule Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O is A flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-coumaroyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has the role of metabolite . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . Its functional parent is trans-4-coumaric acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as cinnamate ester , trihydroxyflavanone , monosaccharide derivative , flavanone glycoside .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp in which the configuration of the D-galactosyl residue at the reducing end is beta. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp  .
The molecule CC[C@H](/C=C/[C@@](C)([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)O)C(C)C is a member of the class of phytosterols that is stigmasta-5,22-diene substituted by hydroxy groups at positions 3 and 20 (the 3beta,22E stereoisomer). Isolated from the whole plants of Leucas urticifolia, it exhibits cholinesterase inhibitory activity. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of phytosterols, a 3beta-sterol, a tertiary alcohol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a stigmastane.
The molecule N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O is the N(6)-(1,3-dicarboxypropan-1-yl) derivative of L-lysine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of L-saccharopinate(1-) . It is also related to or classified as L-lysine derivative , amino acid opine .
The molecule CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O is A hydroperoxy fatty acid anion that is the conjugate base of 12(R)-HPETE, obtained by deprotonation of the carboxy group. It is also related to or classified as HPETE anion .
The molecule C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C is A 3-oxo-5beta-steroid that is 7-deoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has the role of human metabolite . It is a conjugate acid of 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as bile acid , monohydroxy-5beta-cholanic acid , 12alpha-hydroxy steroid .
The molecule CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is conjugate base of dolichyl beta-D-glucosyl phosphate arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a dolichyl beta-D-glucosyl phosphate.
The molecule [NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O [NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups and protonation of the amino group of L-gamma-glutamyl phosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule C1=CC=C(C=C1)CNC(=O)NC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-] C1=CC=C(C=C1)CNC(=O)NC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-] is 5-nitro-2-thiophenecarboxylic acid [2-oxo-2-[[oxo-[(phenylmethyl)amino]methyl]amino]ethyl] ester. It is also related to or classified as thiophenes , C-nitro compound .
The molecule Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 5', methyl group at positions 6 and 8 and a beta-D-glucopyranosyloxy residue at position 2'. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has the role of metabolite . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as trihydroxyflavanone , monosaccharide derivative , flavanone glycoside .
The molecule [NH4+].CC([O-])=O [NH4+].CC([O-])=O is an ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114degreeC) for a salt. Used as a food acidity regulator, although no longer approved for this purpose in the EU. It has the role of buffer . It has the role of food acidity regulator . It is also related to or classified as ammonium salt , acetate salt .
The molecule CCCCCCCCCCCCCCCC(=O)[C@H](C)N is a sphingoid consisting of 3-dehydrosphinganine in which the terminal hydroxy group is replaced by a hydrogen. It derives from a 3-dehydrosphinganine. It is a conjugate base of a 1-deoxy-3-dehydrosphinganine(1+).
The molecule C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C is A 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has the role of human metabolite . It is a conjugate acid of 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate . It is also related to or classified as 3-oxo-5beta-steroid  .   It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as dihydroxy-5beta-cholanic acid , bile acid , 12alpha-hydroxy steroid .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of octacosanoic acid. It is a 2-hydroxy fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid. It is a conjugate acid of a 2-hydroxyoctacosanoate.
The molecule O=C1N([C@H]([C@H](O)CC(=O)O[C@@H](CC(O[C@H]1C(C)C)=O)CCCCCCC)CC2=CC=CC=C2)C O=C1N([C@H]([C@H](O)CC(=O)O[C@@H](CC(O[C@H]1C(C)C)=O)CCCCCCC)CC2=CC=CC=C2)C is Hapalosin D. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .
The molecule COc1ccc(O)c(c1)[C@@H]1CC(=O)c2c(O)c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2O1 COc1ccc(O)c(c1)[C@@H]1CC(=O)c2c(O)c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2O1 is A flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5 and 2', a methoxy group at position 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 the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone , monosaccharide derivative , flavanone glycoside .
The molecule [O-]C(=O)[C@@H]1CC(=O)C[NH2+]1 [O-]C(=O)[C@@H]1CC(=O)C[NH2+]1 is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 4-oxo-L-proline; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .
The molecule Cl.C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O Cl.C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O is the hydrochloride salt of pibutidine. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It was in phase III clinical trials in Japan (now discontinued). It has the role of H2-receptor antagonist . It has the role of anti-ulcer drug . It is also related to or classified as hydrochloride .
The molecule C(=C\\C=O)\\C=C(/C(=O)O)\\N is a muconic semialdehyde having a 2-amino substituent. It has a role as a mouse metabolite. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-aminomuconate 6-semialdehyde(1-). It is a tautomer of a 2-aminomuconic 6-semialdehyde zwitterion.
The molecule C1=CSC(=C1)C(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of thiophene-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thiophene-2-carboxylic acid.
The molecule CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1c[nH]c(=O)[nH]c1=O CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1c[nH]c(=O)[nH]c1=O is A methylpseudouridine in which the methyl group is located at position O-2' on the ribose ring. It is also related to or classified as methylpseudouridine .
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O is A dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of chenodeoxycholate . It is also related to or classified as C24-steroid , dihydroxy-5beta-cholanic acid , bile acid .
The molecule CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT1b (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(3-). It is a conjugate base of a ganglioside GT1b.
The molecule C(C([NH3+])(C)CO)([O-])=O C(C([NH3+])(C)CO)([O-])=O is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methylserine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .
The molecule C1=CN(C(=C1)C=C2C(=N)N3C=CSC3=NC2=O)CC4=CC=C(C=C4)F C1=CN(C(=C1)C=C2C(=N)N3C=CSC3=NC2=O)CC4=CC=C(C=C4)F is 6-[[1-[(4-fluorophenyl)methyl]-2-pyrrolyl]methylidene]-5-imino-7-thiazolo[3,2-a]pyrimidinone.  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as thiazolopyrimidine .
The molecule Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O 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 the role of metabolite . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as trihydroxyflavanone , monosaccharide derivative , flavanone glycoside .
The molecule CC(O)(P(O)([O-])=O)P(O)([O-])=O CC(O)(P(O)([O-])=O)P(O)([O-])=O is an organophosphonate dianion resulting from the removal of a proton from one of the hydroxy groups of each of the phosphonic acid groups of etidronic acid. The major species at pH 7.3. It is also related to or classified as organophosphonate(2-)  .
The molecule [H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP([O-])([O-])=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O [H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP([O-])([O-])=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O is o-phosphoviomycin protonated to pH 7.3. Its functional parent is viomycin(3+) . It is a conjugate acid of O-phosphoviomycin . It is also related to or classified as cyclic peptide cation , O-phospho peptide cation .