mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCCC(C)(C)O)/C)/C</smiles> is a carotenol that is gamma-carotene carrying two hydroxy substituents at positions 3 and 1'. It has a role as a marine metabolite. It is a carotenol and a diol.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5S,6R,9S)-8-[2-(dimethylamino)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is A polyprenylbenzoquinone that is 1,4-benzoquinone carrying 2-octaprenyl and 6-methoxy substituents; a precursor of E. coli K12 ubiquinones. It is also related to or classified as 2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinone.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of 2-hydroxy-ATP; major species present at pH 7.3. It is also related to or classified as nucleoside 5'-triphoshate(4-) .
The molecule <smiles>OC[C@H]1OC(CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is D-fructofuranose 2-phosphate. Its functional parent is D-fructofuranose. It is also related to or classified as ketohexose monophosphate.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[H])C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 13 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13R-stereoisomer). It derives from a (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid. It is a conjugate acid of a (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoate. It is an enantiomer of a (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid.
The molecule <smiles>OS(=O)(=S)[O-]</smiles> is a thiosulfate(1-). It has a role as a human metabolite. It is a conjugate base of a sulfurothioic S-acid. It is a tautomer of a trioxidosulfanidosulfate(1-).
The molecule <smiles>CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=O)C4=C(C3=O)C(=CC(=C4O)OC)O)OC</smiles> is a organic heterotetracyclic compound that is 10H-benzo[b]xanthene-7,10,12-trione substituted by hydroxy groups at positions 6 and 11, methoxy groups at positions 3 and 8 and a methyl group at position 1. It has a role as a fungal metabolite, an antifungal agent and an antibacterial agent. It is an organic heterotetracyclic compound, a polyphenol, an aromatic ether, a cyclic ether and a cyclic ketone.
The molecule <smiles>[H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O</smiles> is A member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group. Its functional parent is vanillin. It is also related to or classified as benzaldehydes, 2-nitrophenols.
The molecule <smiles>O[C@H](CCCCCC)C/C=C\CCCCCCCC(OC)=O</smiles> is Ricinoleic Acid methyl ester. It is also related to or classified as aliphatic alcohol .
The molecule <smiles>OC1C=Cc2ccc3ccccc3c2C1O</smiles> is 3,4-dihydrophenanthrene-3,4-diol. Its functional parent is phenanthrene-3,4-diol. It is also related to or classified as dihydrophenanthrenediol.
The molecule <smiles>C1CN(CCC1CCCCNC(=O)/C=C/C2=CN=CC=C2)C(=O)C3=CC=CC=C3.Cl</smiles> is fK866 is an effective inhibitor of nicotinamide phosphoribosyltransferase (NMPRTase; Nampt) (MedChemExpress). It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C(OC2=CC=CC=C2O1)CNC3=C(C=C(C=C3)S(=O)(=O)N)[N+](=O)[O-]</smiles> is 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-nitrobenzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(O)=O)cc1</smiles> is A cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has the role of anti-ulcer drug. It is also related to or classified as cetraxates.
The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)COC</smiles> is a diterpene alkaloid that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methoxymethyl, and methoxy groups, respectively. It has a role as a plant metabolite. It is a diterpene alkaloid, a triol, a diether, a bridged compound, a tertiary amino compound, a tertiary alcohol, a secondary alcohol and an organic heteropolycyclic compound. It derives from a hydride of an aconitane.
The molecule <smiles>CC(=CCC/C(=C(/C)\\COP(=O)(O)OP(=O)(O)O)/C)C</smiles> is any polyprenol diphosphate in which all of the tetrasubstituted C=C double bonds have cis configuration. It is a conjugate acid of an all-cis-polyprenyl diphosphate(3-).
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO</smiles> is a tetracyclic diterpenoid that is produced by several fungi including Sordaria araneosa. It has a role as a fungal metabolite and an antifungal agent. It is a tetracyclic diterpenoid, a bridged compound, a 3-oxo monocarboxylic acid, an aldehyde and a primary alcohol. It is a conjugate acid of a sordaricin(1-).
The molecule <smiles>COc1cc(C)c(-c2ccc(O)c3[C@@H](C)N[C@H](C)Cc23)c2cccc(O)c12</smiles> 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 the role of metabolite. It has the role of antimalarial. It has the role of antiplasmodial drug. It is also related to or classified as isoquinoline alkaloid, isoquinolines, methylnaphthalenes, naphthols, methoxynaphthalene, biaryl, aromatic ether.
The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycoloyl and which has alpha-configuration at the anomeric centre. It is a conjugate acid of N-glycoloyl-alpha-neuraminate. It is also related to or classified as N-glycoloylneuraminic acid .
The molecule <smiles>[Ca]</smiles> is calcium atom. It has the role of macronutrient. It is also related to or classified as alkaline earth metal atom.
The molecule <smiles>C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-beta-L-mycarose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O</smiles> is A flavin mononucleotide that is 8-amino-8-demethylriboflavin in which the hydroxy hydrogen at position 5' of the ribitol fragment has been replaced by a phosphono group. Its functional parent is 8-amino-8-demethylriboflavin. It is a conjugate acid of 8-amino-8-demethylriboflavin 5'-phosphate(3-). It is also related to or classified as flavin mononucleotide, ribitol phosphate.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])[O-]</smiles> is dianion of dolichyl phosphate arising from deprotonation of both phosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a dolichyl phosphate.
The molecule <smiles>C([C@H]([C@@H](C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is an isocitrate(3-) that is the conjugate base of L-threo-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a L-threo-isocitric acid. It is an enantiomer of a D-threo-isocitrate(3-).
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of gallic acid with the 2-hydroxy group of D-glucose. It has a role as a Camellia sinensis metabolite. It derives from an aldehydo-D-glucose and a gallic acid.
The molecule <smiles>S[N+]#[C-]</smiles> is isothiofulminic acid. It is a conjugate acid of thiofulminate. It is also related to or classified as hydracid . It is also related to or classified as one-carbon compound.
The molecule <smiles>[NH3+]CC(=O)N[C@@H](CC1=CNC=N1)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of glycyl-L-histidine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>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@@H](O2)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)CO)O)O</smiles> is an amino tetrasaccharide that is beta-D-Galp-beta-D-GalpNAc-D-Glcp in which the acetaminogalactosyl group has undergone formal glycosylation at position 6 by a beta-D-acetaminogalactopyranosyl group. It is an amino tetrasaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule <smiles>CCOc1cc(cc(c1O)[N+]([O-])=O)\C=C(/C#N)C(=O)N(CC)CC</smiles> is A C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether. Its functional parent is entacapone. Its functional parent is 5-nitrovanillin. It is also related to or classified as nitrile . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aromatic ether, 2-nitrophenols.
The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-amino-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). Its functional parent is 8-amino-8-demethylriboflavin(1-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a tetrahydroxyflavone and a sophoroside. It is a conjugate acid of a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-).
The molecule <smiles>C([C@@H]1[C@@]2([C@H]([C@@H](O1)N3[C@@H]2NC4=C3N=C(NC4=O)N)O)O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate; major species at pH 7.3. It is a conjugate base of an (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate.
The molecule <smiles>C[C@]1([C@@H](CC(=O)O1)O)C[C@](C)(CCCCCCCCCCCCC2=CC=CC=C2)O</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.
The molecule <smiles>[Ca++].[Ca++].[H]O[H].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is calcium sulfate hemihydrate. It is also related to or classified as calcium salt, hydrate.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)CC3CCCC3)CNC(=O)NC(C)C</smiles> is LSM-39513. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>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)C</smiles> is 1-(2-fluorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-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 <smiles>CC(O)CC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid corresponding to the conjugate base of 4-hydroxy-2-oxopentanoic acid; major species at pH 7.3. It is also related to or classified as oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>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)CC4=CC=CC=C4C(=O)O</smiles> is 2-[[(5S,6R,9S)-14-[[(2-fluoroanilino)-oxomethyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H](C(O)=O)c1ccccc1</smiles> is (S)-mandelic acid. It is a conjugate acid of (S)-mandelate. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid . It is also related to or classified as mandelic acid .
The molecule <smiles>C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)[O-])CO4)O)O)C.[Na+]</smiles> is an organic sodium salt that is monosodium salt of eurysterol B sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antineoplastic agent and an antifungal agent. It contains a eurysterol B(1-). It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)OP(O[C@@](CO)(CO)[H])(O)=O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)OC</smiles> is A methyl glycoside that consists of methyl 3-(2-glycerylphospho)-beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. The core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen functionalized with a phosphoglycerol side chain.  It is also related to or classified as beta-D-galactoside . It is also related to or classified as methyl glycoside, disaccharide derivative.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)C(=O)OCCCCCCCC(=O)O</smiles> is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid. It derives from an 8-hydroxyoctanoic acid.
The molecule <smiles>CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)[O-]</smiles> is a benzoate that is the conjugate base of methyl red, obtained by deprotonation of the carboxy group. It is a conjugate base of a methyl red.
The molecule <smiles>C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monosaccharide derivative that is hydroquinone attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a beta-D-glucoside and a monosaccharide derivative. It derives from a hydroquinone.
The molecule <smiles>O=C1OC(NC(=O)/C=C/C(=C/C=C/C(O)CC)/C)=CC=C2N1CC2O</smiles> is Clipibicyclene. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>N1(CCC(CC1)OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)S(C)(=O)=O</smiles> is (1-Methylsulfonylpiperidin-4-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate. It has the role of anticoronaviral agent. It is also related to or classified as leucine derivative.
The molecule <smiles>[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> is an epoxy steroid that is pregn-4-ene-3,20-dione which has an epoxy group whose oxygen is attached to the 9alpha and 11alpha-positions.   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid . It is also related to or classified as epoxy steroid, 20-oxo steroid.
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C(O)=O)n1cnc2c1nc[nH]c2=O</smiles> is 9-riburonosylhypoxanthine. Its functional parent is hypoxanthine. It is a conjugate acid of 9-riburonosylhypoxanthine(1-). It is also related to or classified as purine nucleoside.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1C2=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)O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-glucoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3. It is a beta-D-glucoside and an oxonium betaine. It is a conjugate base of a cyanidin 3-O-beta-D-glucoside. It is a conjugate acid of a cyanidin 3-O-beta-D-glucoside(1-).
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCCCCN)O)O)O</smiles> is a glycoside that is alpha-L-fucose in which the hydrogen of the anomeric hydroxy group is replaced by a 4-aminobutyl group. A synthetic version of the alpha-fucosyl glycoside (AFG) epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an allergen. It derives from an alpha-L-fucose.
The molecule <smiles>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)O)NC(=O)C)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)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of GM1 ganglioside. It is a carbohydrate acid derivative anion and a ganglioside GM1/1b(1-). It is a conjugate base of a ganglioside GM1.
The molecule <smiles>CCN(CC)C(=O)CC#N</smiles> is N,N-diethylcyanoacetamide. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aliphatic nitrile .
The molecule <smiles>[Mo]</smiles> is molybdenum atom. It has the role of micronutrient. It is also related to or classified as chromium group element atom.
The molecule <smiles>[H][C@@]1(CCC(C)=CC1)C(C)(C)O</smiles> is the (S)-enantiomer of alpha-terpineol. It has the role of plant metabolite. It is also related to or classified as alpha-terpineol .
The molecule <smiles>OC(=O)c1ccccc1I=O</smiles> is A benzoic acid compound having an iodosyl substituent at the ortho-position. It has the role of EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor.  It is also related to or classified as organoiodine compound . It is also related to or classified as benzoic acids.
The molecule <smiles>CCCCOCCOCCOCc1cc2OCOc2cc1CCC</smiles> is piperonyl butoxide. It has the role of pesticide synergist. It is also related to or classified as benzodioxoles.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(CC[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> is major microspecies at pH 7.3. Its functional parent is adenosine 5'-monophosphate. Its functional parent is beta-alanine zwitterion. It is also related to or classified as zwitterion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=NC=C3)C(=O)NO)C.Cl</smiles> is a hydrochloride resulting from the formal reaction of equimolar amounts of prinomastat and hydrogen chloride. A selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has a role as a matrix metalloproteinase inhibitor, an antineoplastic agent and an EC 3.4.24.35 (gelatinase B) inhibitor. It contains a prinomastat(1+).
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])[C@H](C(=O)[O-])O</smiles> is a dicarboxylic acid monoanion obtained by deprotonation of the carboxy groups and protonation of the amino group of erythro-4-hydroxy-L-glutamic acid. It has a role as a human metabolite. It is a dicarboxylic acid monoanion and a L-alpha-amino acid anion. It derives from a L-glutamate(1-). It is a conjugate base of an erythro-4-hydroxy-L-glutamic acid.
The molecule <smiles>CC(CC(=O)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)O)OC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)[O-])O)O)O)O)OC(=O)C)O)O)CO)CO)CO)O)CO)O)O</smiles> is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronate residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two non-stoichiometric O-acetyl groups and one non-stoichiometric hydroxybutanoyl group. Note that the structure shown and its molfile represent only one of the possible substitution patterns.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O</smiles> is A 2-polyprenylphenol in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It has the role of Escherichia coli metabolite. It is also related to or classified as 2-polyprenylphenol.
The molecule <smiles>C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-mycarose as the sugar component. It has the role of metabolite. It is a conjugate acid of dTDP-beta-L-mycarose(2-). It is also related to or classified as dTDP-sugar .