mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C=CC(=C1)CC(=O)O)O</smiles> is a monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite. It has a role as a human metabolite and a mouse metabolite. It is a member of guaiacols and a monocarboxylic acid. It derives from a (3,4-dihydroxyphenyl)acetic acid. It is a conjugate acid of a homovanillate.
The molecule <smiles>C(C1C(C(CC1)(C)C(OC(C2=CC=C(C=C2)C)C)=O)(C)C)(=O)O.OCCNCCO</smiles> is Tocamphyl. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2</smiles> is an organic heterotricyclic compound that is the toxic principle in Laburnum seeds and is found in many members of the Fabaceae (legume, pea or bean) family. An acetylcholine agonist, it is widely used throughout Eastern Europe as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist, a phytotoxin and a plant metabolite. It is an alkaloid, an organic heterotricyclic compound, a secondary amino compound, a lactam and a bridged compound.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]([C@H](CO)O)[C@@H](COP(=O)(O)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a tetrasaccharide derivative comprising the alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.
The molecule <smiles>CN1CC[C@@]23[C@@H]4[C@@H]5[C@H](CC(=O)N4C6=CC=CC=C62)OCC=C(C1)[C@@]5(CC3=O)O</smiles> is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a secondary alcohol.
The molecule <smiles>O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions. It has the role of mouse metabolite. Its functional parent is myo-inositol. It is a conjugate acid of myo-inositol 1,3,4,6-tetrakisphosphate(8-). It is also related to or classified as myo-inositol tetrakisphosphate.
The molecule <smiles>CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is an enanthate ester and a sterol ester. It has a role as an androgen. It derives from a testosterone.
The molecule <smiles>O=C1C(=O)C(OC)=CC=2C1=C(O)C3=C(C=C(CCCCCCC)OC3)C2</smiles> is Obionin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H]C(=CC([H])=C(O)C(O)=O)C(=O)CCC(O)=O</smiles> is 2-hydroxy-6-oxonona-2,4-dienedioic acid. It is a conjugate acid of 2-hydroxy-6-oxonona-2,4-dienedioate. It is also related to or classified as nonadienedioic acid.
The molecule <smiles>O(C=1C(OC)=CC=CC1)C(=O)C</smiles> is Guaicyl acetate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC1(CCCC(=C1)O)C</smiles> is a alicyclic compound that is 3,3-dimethylcyclohex-1-ene carrying a single hydroxy group at position 1. It is an enol and an alicyclic compound.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)[NH3+])O</smiles> is the L-enantiomer of threoninium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-threonine. It is an enantiomer of a D-threoninium.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-(3-methoxyphenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-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>C[C@@H](C1=CC=C(C=C1)CC(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</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2S)-ibuprofenoyl-CoA; major species at pH 7.3.
The molecule <smiles>C(\C#N)(=C/1\SC(CS1)C2=C(C=CC=C2)Cl)/N3C=CN=C3</smiles> is Lanoconazole. It is also related to or classified as imidazole antifungal drug, conazole antifungal drug.
The molecule <smiles>CC(C)(C)C1=CC2(CCC(=O)O2)C=C(C1=O)C(C)(C)C</smiles> is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional tert-butyl substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an enone and a cyclic ketone.
The molecule <smiles>NC(=O)NC1=NC(=O)NC1(O)C([O-])=O</smiles> is conjugate base of 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is 1,5-anhydro-D-mannitol. Its functional parent is D-mannitol. It is also related to or classified as anhydro sugar.
The molecule <smiles>OC(=O)N1CCCCC1</smiles> is 1-Piperidine carboxylic acid.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC=CC=C2</smiles> is a member of the class of cinnamamides that is trans-cinnamamide substituted by a 2-(4-methoxyphenyl)ethyl group at the nitrogen atom. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of cinnamamides, a monomethoxybenzene and a secondary carboxamide. It derives from a trans-cinnamamide.
The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC</smiles> is a biflavonoid that is the 7,4',7''-trimethyl ether derivative of robustaflavone. Isolated from Selaginella doederleinii, it exhibits cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It derives from a robustaflavone.
The molecule <smiles>O=C1C2=C(O)C3=C(C(O)C(O)(C)CC3)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is beta1-Rhodomycinon. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>Oc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O</smiles> is A hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 2'. It has the role of anti-inflammatory agent. Its functional parent is daidzein. It is a conjugate acid of 2'-hydroxydaidzein(1-). It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>S(CCCC(OC)=O)C</smiles> is Methyl 4-(methylthio)butyrate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>S(C(CC(OC)=O)C)C</smiles> is Methyl 3-(methylthio)butanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO)CC(=O)O</smiles> is a HEPE obtained by hydroxylation at position 20 of all-cis-5,8,11,14,17-icosapentaenoic acid. It is a HEPE and a homoallylic alcohol. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 20-HEPE(1-).
The molecule <smiles>COc1cc([O-])c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-alpha-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC(=O)NCCCCNCCCN</smiles> is an acetylspermidine that is 1,8-diamino-4-azaoctane in which one of the hydrogens of the amino group attached to C-8 is replaced by an acetyl group. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate base of a N(8)-acetylspermidinium(2+).
The molecule <smiles>OC(=O)CNC(=N)NP(O)(O)=O</smiles> is A guanidinoacetate having a phospho group attached to the primary amino part of the guanidine moiety. It is a conjugate acid of phosphonatoguanidiniumylacetate(2-). It is also related to or classified as phosphoramide, guanidinoacetic acids.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is 1-[(5R,6S,9R)-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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of a beta-D-galactopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->1) glycosidic bonds. It derives from an alpha,alpha-trehalose and an alpha-allolactose.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a tautomer of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is 1-[(5S,6S,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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=NC=C(N1CC(C)O)[N+](=O)[O-]</smiles> is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 2-hydroxypropyl and methyl groups, respectively. It has a role as an epitope. It is a C-nitro compound, a member of imidazoles and a secondary alcohol.
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/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a decaprenyl group. It has a role as a human metabolite. It is a dihydroxybenzoic acid and a member of catechols. It is a conjugate acid of a 3-decaprenyl-4,5-dihydroxybenzoate.
The molecule <smiles>C[C@H]1[C@]23CC(C[C@H]2C=C([C@@H]3CC(=O)O1)C(=O)O)(C)C</smiles> is a sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has a role as a metabolite. It is a monocarboxylic acid, an organic heterotricyclic compound and a sesquiterpene lactone. It is a conjugate acid of a neopentalenolactone D(1-).
The molecule <smiles>Oc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1</smiles> is A hydroxyisoflavanone that is 2,3-dihydrodaidzein with an additonal hydroxy substituent at position 2'. Its functional parent is daidzein. It is also related to or classified as hydroxyisoflavanone.
The molecule <smiles>CC1=C(C(=NC1C=C)/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C(C=N4)C=C)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C=C</smiles> is a linear tetrapyrrole obtained by degradation of heme by an enzyme isolated from Escherichia coli O157:H7. It is a linear tetrapyrrole and a dicarboxylic acid. It is a tautomer of an anaerobilin dizwitterion.
The molecule <smiles>C[C@H](C(=O)[O-])[NH2+]CCS(=O)(=O)[O-]</smiles> is conjugate base of tauropine in which the carboxy and sulfo groups are anionic and the amino group is protonated; major species at pH 7.3. It is a L-alpha-amino acid anion and an organosulfonate oxoanion. It is a conjugate base of a tauropine.
The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)[C@H]4O[C@@H]([C@@H](O)[C@H]([C@@H]4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@@H]6O[C@H]([C@@H](O[C@H]7O[C@@H]([C@@H](O)[C@H](C7)OC)C)[C@](C6)(N)C)C)=O)C8(OC8C)C</smiles> is Altromycin E. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-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 <smiles>C(#N)[S-]</smiles> is a pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid. It has a role as a human metabolite. It is a pseudohalide anion and a sulfur molecular entity. It is a conjugate base of an isothiocyanic acid and a thiocyanic acid.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OCCCN)NC(=O)C)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C(=O)O)OC(=O)C)O)NC(=O)C)NC(=O)C)O</smiles> is a linear trisaccharide derivative consisting of 2-acetamido-4-O-acetyl-2-deoxy-beta-D-mannuronic acid, N-acetyl-alpha-L-fucosamine and N-acetyl-alpha-D-fucosamine residues all linked sequentially (1->3) with the N-acetylfucosamine residue linked glycosidically to a 3-aminopropyl group. A synthetic conjugation-ready CP8 trisaccharide bearing an amine linker, which effectively serves for immunological evaluation in Staphylococcus aureus vaccine development. It is a trisaccharide derivative and a glycoside.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC1=CC=C(C[C@H](N)C(O)=O)C=C1</smiles> is an O(4')-glycosyl-L-tyrosine in which the glycosyl group is specified as N-acetyl-alpha-D-galactosaminyl. It is also related to or classified as O(4')-glycosyl-L-tyrosine.
The molecule <smiles>C1=C(NC=N1)CC(C(=O)O)N</smiles> is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-).
The molecule <smiles>OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-mannosyl-D-glyceric acid where an alpha-D-mannosyl residue is attached at the 2-position. It has the role of Escherichia coli metabolite. Its functional parent is alpha-D-mannose. It is a conjugate acid of 2-(alpha-D-mannosyl)-D-glycerate. It is also related to or classified as D-mannosyl-D-glyceric acid.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)[O-]</smiles> is conjugate base of D-ribosylnicotinic acid. It has a role as a human metabolite. It is a conjugate base of a D-ribosylnicotinic acid.
The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CC(C4)OC)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-methoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has the role of antiviral agent. Its functional parent is abacavir. It is also related to or classified as 2,6-diaminopurines.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->4)-glycosidic linkage. It has the role of epitope. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCOCC4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-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 <smiles>O.O.O=[Al]O[Si](=O)O[Si](=O)O[Al]=O</smiles> is a mixture consisting principally of the mineral kaolinite and containing varying amounts of other minerals such as muscovite, quartz, feldspar, and anatase. Also known as china clay, kaolin is a soft white clay that is an essential ingredient in the manufacture of china and porcelain and is widely used in the making of paper, rubber, paint, drying agents, and many other products. It has a role as an excipient and an antidiarrhoeal drug. It contains a kaolinite.
The molecule <smiles>ClC1=C(O)C(C=2OC3=C(OC)C(OC)=CC(=C3C(C2OC)=O)OC)=CC=C1</smiles> is Aspergivone A. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)CCCCCCC(=O)O)O</smiles> is a thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond. It is a thromboxanes B and a monocarboxylic acid.
The molecule <smiles>CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C</smiles> is A macrolide antibiotic produced by Streptomyces kitasatoensis, showing activity against a wide spectrum of pathogens. It has the role of bacterial metabolite. It is also related to or classified as leucomycin, macrolide antibiotic.
The molecule <smiles>OC(=O)c1c[nH]c(=O)[nH]c1=O</smiles> is A pyrimidinemonocarboxylic acid that is uracil carrying a carboxy group at position 5. Its functional parent is uracil. It is a conjugate acid of uracil-5-carboxylate. It is also related to or classified as pyrimidinemonocarboxylic acid.
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)C3CCCC3)C</smiles> is N-[(4S,7R,8R)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\C=C\\CC(=O)O</smiles> is a long-chain polyunsaturated fatty acid that is tetradecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a long-chain fatty acid, a polyunsaturated fatty acid, a straight-chain fatty acid and a fatty acid 14:2. It is a conjugate acid of a (3E,5Z)-tetradecadienoate.
The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside having uracil as the nucleobase. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is uracil. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a lysophosphatidylcholine(0:0/16:1) in which the 2-acyl group is specified as (9Z)-hexadecenoyl. It is a lysophosphatidylcholine(0:0/16:1), a palmitoleic acid and a [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine.
The molecule <smiles>CC(NC(C)C([O-])=O)C([O-])=O</smiles> is 2,2'-iminodipropanoate. Its functional parent is propionate. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-fenticonazole and nitric acid. It contains a (S)-fenticonazole(1+). It is an enantiomer of a (R)-fenticonazole nitrate.
The molecule <smiles>C(=C/C(=O)O)\\C(=O)/C=C/O</smiles> is a muconic semialdehyde that is hexa-2,4-dienoic acid substituted at positions 4 and 6 by hydroxy and oxo groups respectively (the 2E,4Z-isomer). It is a muconic semialdehyde and a 3-oxo aldehyde. It is a conjugate acid of a (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoate.
The molecule <smiles>O=C1C=C(N2CC2)C(=O)C=C1N1CC1</smiles> is A member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 5 are replaced by aziridin-1-yl groups. It has the role of alkylating agent. It has the role of mutagen. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as aziridines.
The molecule <smiles>OC[C@H]1O[C@H](OC(COP(O)(O)=O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A is a monophosphoglyceric acid having the phosphate group at the 3-position as well as an alpha-D-mannosyl residue attached at the 2-position. It is a conjugate acid of 2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-). It is also related to or classified as monophosphoglyceric acid.
The molecule <smiles>N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O</smiles> is 2-amino-2-deoxyisochorismic acid. It is a conjugate acid of 2-azaniumyl-2-deoxyisochorismate. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C[C@@H](CONC(=O)C1=C(C2=CN=CC(=C2O1)F)NC3=C(C=C(C=C3)I)F)O</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxylic acid with the amino group of (2S)-1-(aminooxy)propan-2-ol. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a furopyridine, an organofluorine compound, an organoiodine compound, an aromatic amine, a secondary amino compound, a secondary alcohol and a monocarboxylic acid amide.
The molecule <smiles>C1[C@@H]([C@H](COC1(C(=O)O)O)O)O</smiles> is a ketoaldonic acid that is the L-threo-isomer of 3-deoxyhex-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-L-threo-hex-2-ulopyranosonate.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,5-dichlorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-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>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=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)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 5-HETE. It is a conjugate acid of a 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-).
The molecule <smiles>C1=C2C(=NC(=N1)N)N=CN2</smiles> is the parent compound of the 2-aminopurines, comprising a purine core carrying an amino substituent at the 2-position. It has a role as an antimetabolite. It is a member of 2-aminopurines and a nucleobase analogue.