mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@H](CC[C@@H](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)C(C)C</smiles> is a member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3. It has a role as a sterol methyltransferase inhibitor, an anticholesteremic drug, an antioxidant, a plant metabolite and a mouse metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.
The molecule <smiles>C(C[C@@H]([C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])O)(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is 3-oxo-chol-4-ene-(22S)-hydroxy-24-oyl-CoA(4-). Its functional parent is (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CC1=[NH+]C=C(C(=C1O)C=O)CO</smiles> is a pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal. It is a conjugate acid of a pyridoxal.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)OP(=O)(O)O</smiles> is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 2-naphthol. It is a substrate for phosphatase. It has a role as a chromogenic compound. It derives from a 2-naphthol.
The molecule <smiles>CC1=C2C(=C(C3=C1O[C@@H](C[C@H]3O)C4=CC=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O2)CO)O)O</smiles> is an organic heterotetracyclic compound that is (2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-ol substituted at position 7 by a beta-D-glucosyl group. A natural product found in Abacopteris penangiana. It has a role as a metabolite. It is an organic heterotetracyclic compound, a polycyclic ether, a glycoside and a monosaccharide derivative. It derives from a (2S)-flavan-4-ol and a beta-D-glucose.
The molecule <smiles>CCS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> is cyclohexyl-[(2R,3R)-1-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCn1c2nc[nH]c2c(=O)[nH]c1=O</smiles> is xanthine bearing a propyl substituent at position 3. A bronchodilator, it is used for the symptomatic treatment of asthma and chronic obstructive pulmonary disease, and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy. It has the role of non-steroidal anti-inflammatory drug. It has the role of bronchodilator agent. It has the role of anti-arrhythmia drug. It has the role of anti-asthmatic drug. It is also related to or classified as oxopurine.
The molecule <smiles>C(=C/C(=O)[O-])\\C(=O)[O-]</smiles> is a C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-) It has a role as a metabolite, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a butenedioate and a C4-dicarboxylate. It is a conjugate base of a fumarate(1-).
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> is (6R,7R,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)=O)[C@H]([C@H]3O)O</smiles> is trans-sinapoyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate. Its functional parent is trans-sinapate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CC[NH+]([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O.[Cl-]</smiles> is the hydrochloride salt of buprenorphine. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist. It contains a buprenorphine.
The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8S,9S,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O</smiles> is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-acetamidoethyl)-2-hydroxyphenyl group at position 7. The major component of LAC dye together with laccaic acids B, C and D It has a role as a dye, an animal metabolite and an EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitor. It is a tetrahydroxyanthraquinone, an acetamide, a polyphenol and an oxo dicarboxylic acid.
The molecule <smiles>NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O</smiles> is the spermidine amide of glutathione. It has the role of Escherichia coli metabolite. Its functional parent is spermidine. It is also related to or classified as glutathione derivative.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)[NH3+])O)O)O</smiles> is a primary ammonium ion resulting from the protonation of the amino group of 2-amino-2-deoxy-D-galactopyranose. Major species at pH 7.3. It is a conjugate acid of a 2-amino-2-deoxy-D-galactopyranose.
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>FC(F)(F)C(OCC)=O</smiles> is TRIFLUOROACETIC ACID ETHYL ESTER. Its functional parent is carboxylic acid. It is also related to or classified as organohalogen compound .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#31. It derives from an oscr#31. It is a conjugate acid of an oscr#31-CoA(4-).
The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]1(O)C(=O)CO</smiles> is methyl prednisolone-16alpha-carboxylate. Its functional parent is prednisolone-16alpha-carboxylic acid. It is also related to or classified as methyl prednisolone-16-carboxylate . It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .
The molecule <smiles>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</smiles> is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate (CDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CDP.
The molecule <smiles>C(CC[C@@](CC(=O)O)(C(=O)O)O)CC(=O)O</smiles> is a chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 4-carboxybutyl substituents with R-configuration at the chiral centre. It is a conjugate acid of a (2R)-trihomocitrate(3-).
The molecule <smiles>C[C@@H]1[C@H](C2=C([C@H](O1)C)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5[C@@H]([C@H](O[C@@H](C5=C(C6=C4C=C(C=C6O)O)O)C)C)O)O)O)O</smiles> is the aglycone of protaphin, a yellow hydroxylated quinoid pigment found in aphids. It is a member of biphenyls, a member of phenols, a benzoisochromanequinone and a member of p-quinones. It is a conjugate acid of a protoaphin aglucone(1-).
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO</smiles> is Quercetin 3-sophoroside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)C=C</smiles> is a tetracyclic hapalindole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.
The molecule <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2</smiles> is (4R,7R)-7-phenyl-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O</smiles> is a steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as an estrogen and an antineoplastic agent. It is a steroid sulfate and a 17beta-hydroxy steroid. It derives from a 17alpha-ethynylestradiol. It is a conjugate acid of a 17alpha-ethynylestradiol 3-sulfate(1-).
The molecule <smiles>Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C</smiles> is alpha-ribazole 5'-phosphate. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is alpha-ribazole. It is a conjugate acid of alpha-ribazole 5'-phosphate(2-). It is also related to or classified as dimethylbenzimidazole, ribose monophosphate, 1-ribosylbenzimidazole.
The molecule <smiles>COc1cc(\C=C\COC(C)=O)ccc1O</smiles> is an acetate ester obtained via formal condensation of the allylic hydroxy function of coniferol with acetic acid. Its functional parent is coniferol. It is also related to or classified as acetate ester . It is also related to or classified as coniferyl ester . It is also related to or classified as phenols .
The molecule <smiles>C1=CC(=C(C(=C1)O)C(=O)O)CC(=O)C2=CC(=C(C=C2)O)O</smiles> is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is an aromatic ketone, a monohydroxybenzoic acid and a member of catechols.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(O)=O)[C@]1(O)C(=O)CO</smiles> is prednisolone-16-carboxylic acid. Its functional parent is prednisolone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as monocarboxylic acid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid, steroid acid.
The molecule <smiles>O1C([C@@H](OC(=O)CC(O)=O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)COC(=O)/C=C/C5=CC(O)=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC(O)=C(O)C(O)=C6)COC(=O)CC(O)=O</smiles> is Salviadelphin. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)O)C)C)C)O)C</smiles> is a macrolide that is oleandolide having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a macrolide, a glycoside and a monosaccharide derivative. It derives from an oleandolide.
The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8R,9S,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O</smiles> is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F2alpha. It has a role as a metabolite. It is a prostaglandins Falpha and a ketone. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 13,14-dihydro-15-keto-PGF2alpha(1-).
The molecule <smiles>ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl</smiles> is A cyclic sulfite ester that is 1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide substituted by chloro groups at positions 6, 7, 8, 9, 10 and 10. It has the role of acaricide. It has the role of agrochemical. It has the role of GABA-gated chloride channel antagonist. It has the role of persistent organic pollutant. It is also related to or classified as cyclodiene organochlorine insecticide, cyclic sulfite ester.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O</smiles> is a member of the class of lipid As that is lipid IVA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IVA.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C</smiles> is Spinacetin 3-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(C(=O)C(=O)[O-])P(=O)([O-])[O-]</smiles> is a triply-charged monocarboxylic acid anion obtained by deprotonation of the carboxy and phospho groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(2-). It is a conjugate base of a 3-phosphonatopyruvate(2-).
The molecule <smiles>[O-]P(=O)=O.[K+]</smiles> is a potassium salt of metaphosphoric acid. It has a role as a fertilizer, a buffer, a food emulsifier, a raising agent and a sequestrant. It is an inorganic phosphate and a potassium salt. It contains a trioxidophosphate(1-).
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+]</smiles> is A triply-charged acyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 4-aminobutanoyl-CoA. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>O=C(N[C@H](CO)CCCCNC(=O)C1=CN=CC=C1)C2=CN=CC=C2</smiles> is Myxochelin N. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>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)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a glucotriose consisting of one beta-D-glucopyranose and two alpha-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CN(C(C)C)C(=O)C3CCC3</smiles> is LSM-37812. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C([C@H]([C@H](CS)O)O)S</smiles> is the meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol. It has a role as a reducing agent.
The molecule <smiles>NC(=O)C=C</smiles> is A member of the class of acrylamides that results from the formal condensation of acrylic acid with ammonia. It has the role of alkylating agent. It has the role of mutagen. It has the role of carcinogenic agent. It has the role of neurotoxin. It has the role of Maillard reaction product. Its functional parent is acrylic acid. It is also related to or classified as primary carboxamide .  It is also related to or classified as N-acylammonia . It is also related to or classified as acrylamides.
The molecule <smiles>FC(F)OC(F)(F)C(F)Cl</smiles> is an ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups. It has the role of anaesthetic. Its functional parent is methoxyethane. It is also related to or classified as ether . It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate consisting of beta-D-ribose-5-phosphate attached at the 1-position to trans,octacis-decaprenyl phosphate via a glycosyl phosphate linkage. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-).
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC([O-])=O</smiles> is pentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CSCC[C@@H](C(=O)[O-])NC(=O)C[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Met. It is a tautomer of a Gly-Met.
The molecule <smiles>CC(=O)NCCCNCCCCN</smiles> is an acetylspermidine having the acetyl group at the N1-position. It has the role of metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as acetylspermidine.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O</smiles> is a galloyl-beta-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5CC5</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-4-[cyclopropyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=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</smiles> is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid. It derives from a docosanoic acid. It is a conjugate acid of a docosanoyl-CoA(4-).
The molecule <smiles>CCN1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7R,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@H]8[C@H]([C@H](O[C@@H]([C@@H]8O)O[C@H]9[C@H]([C@@H]([C@H](O[C@@H]9O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O)C)CO)O)O[C@@H]1[C@@H](C[C@H]([C@H](O1)C)O)O)CO)O)C)CO)O)O[C@@H]1[C@@H](C[C@H]([C@H](O1)C)O)O)CO)O)C)CO)O)O)O</smiles> is a polysaccharide that is a branched dodecasaccharide consisting of three repeating tetrasaccharide units; reported to be a possible epitope of the O-antigen polysaccharide in Salmonella.
The molecule <smiles>CC(=O)NCCCNCCCCNCCCN</smiles> is an  acetylspermine carrying an acetyl group at position N(1). It has the role of human metabolite. It is also related to or classified as acetamides, acetylspermine.
The molecule <smiles>CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C</smiles> is 5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antihypertensive agent and an antiglaucoma drug. It is a sulfonamide and a member of thiophenes.
The molecule <smiles>CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3</smiles> is a piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It has a role as an opioid analgesic and an opioid receptor agonist. It is a piperidinecarboxylate ester, a substituted aniline and an ethyl ester. It derives from a N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid. It is a conjugate base of an anileridine(2+).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O</smiles> is a glycosyl alditol that is D-mannitol in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It derives from a D-mannitol and an alpha-D-mannose.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylfucose consisting of beta-D-glucopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-fucose.
The molecule <smiles>[NH3+]N</smiles> is a nitrogen hydride. It is a conjugate base of a hydrazinium(2+). It is a conjugate acid of a hydrazine.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C(C(OC)=C2)C(=O)CCC3=CC=CC=C3)CO[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO</smiles> is Salicifolioside A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Nc1ncc2nc[nH]c2n1</smiles> is the parent compound of the 2-aminopurines, comprising a purine core carrying an amino substituent at the 2-position. It has the role of antimetabolite. It is also related to or classified as 2-aminopurines . It is also related to or classified as nucleobase analogue.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=CC=C4</smiles> is LSM-37829. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid.