mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CS(=O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a member of the class of adenosines obtained by replacement of the 5'-hydroxy group of adenosine by a methylsulfinyl group. It has a role as a Camellia sinensis metabolite and a human urinary metabolite. It is a member of adenosines and a sulfoxide.
The molecule <smiles>COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc1ccc(\C=C\CO)cc1OC</smiles> is A member of the class of  propane-1,3-diols that is propane-1,3-diol substituted at position 1 by a 4-hydroxy-3-methoxyphenyl and at position 2 by a 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy group (the 1R,2R stereoisomer). It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite. Its functional parent is glycerol. It is also related to or classified as guaiacols . It is also related to or classified as propane-1,3-diols, guaiacyl lignin, phenylpropanoid.
The molecule <smiles>C[C@H](CCC[C@H](C)C(=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 a Delta(4)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). Found in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a conjugate acid of a (25S)-Delta(4)-dafachronate.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin 7-O-beta-D-glucoside carrying an additional alpha-L-rhamnosyl residue at position 3. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a beta-D-glucoside, a quercetin O-glucoside and a trihydroxyflavone.
The molecule <smiles>O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A L-ribopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as L-ribopyranose .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](/C=C\\CCCC(=O)[O-])O)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of resolvin D5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a resolvin D5.
The molecule <smiles>OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is arauridine. It has the role of metabolite. It is also related to or classified as N-glycosyl compound .
The molecule <smiles>[H]C(=O)\C=C\CCCCC</smiles> is the (E)-isomer of oct-2-enal. It has the role of volatile oil component. It has the role of antifungal agent. It is also related to or classified as oct-2-enal .
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se]C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an L-alpha-amino acid zwitterion formed from hercynylselenocysteine by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a hercynylselenocysteine.
The molecule <smiles>CC(C)C(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a fatty acid ester obtained by the formal condensation of egonol with isobutyric acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a fatty acid ester. It derives from an isobutyric acid and an egonol. It derives from a hydride of a 1-benzofuran.
The molecule <smiles>O=C1[C@H](NC([C@@H](NC([C@@H](CC(C)C)NC(=O)[C@@H](NC([C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)N1)=O)CC=3C=4C=CC=CC4NC3)=O)C(C)C)=O)C(C)C</smiles> is A thiazolidine-containing homodetic cyclic peptide that is isolated from human nasal bacteria. Exhibits bactericidal activity against many major pathogens including methicillin-resistant Staphylococcus aureus (MRSA). It has the role of human metabolite. It has the role of rat metabolite.     It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide, indoles, peptide antibiotic, thiazolidines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCSCCC(=O)OC)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a tripartite compound comprising an alpha-D-Gal unit linked to beta-D-GlcNAc, which is in turn linked to a CETE (2-[(2-carbomethoxyethylthio)]ethyl; 2-{[2-(methoxycarbonyl)ethylsulfanyl]}ethyl) moiety. It is a glycoside, a disaccharide derivative, a methyl ester and an organic sulfide.
The molecule <smiles>COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OC)/C3=CSC(=N3)N)SC1)C(=O)O</smiles> is a third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6S,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-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>CCC(C)C=O</smiles> is a methylbutanal in which the methyl substituent is at position 2. It has a role as a volatile oil component, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-methyl-branched fatty aldehyde and a methylbutanal.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C</smiles> is 1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4N3C(=N[C@]5([C@H]4C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@H](CCN)O)CCC[C@H](O5)C)N2</smiles> is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe and Batzella. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has a role as an anti-HIV-1 agent, an anti-HSV-1 agent, an antimalarial and a marine metabolite. It is an alkaloid, a carboxylic ester, a member of guanidines, an organic heteropentacyclic compound, a secondary alcohol, a spiro compound, a primary amino compound and a monocarboxylic acid amide.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is Calceolarioside B. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O</smiles> is A 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose having beta-configuration at the anomeric centre. It is also related to or classified as 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylglucose consisting of a beta-D-xylopyranose residue and a D-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-xylose and a D-glucopyranose.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from a beta-cellobiose and a beta-lactose.
The molecule <smiles>COC1=C(C=C2[C@H]3C[C@@H]4C([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O</smiles> is an organic heterotetracyclic compound that is an alkaloidal glycoside isolated from Alangium salviifolium. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a beta-D-glucoside, a member of isoquinolines, an aromatic ether, an olefinic compound, a member of phenols, an organic heterotetracyclic compound and a terpene glycoside.
The molecule <smiles>C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC(=C(C=C4)O)O</smiles> is an arsonium ion consisting of tetraphenylarsonium having two hydroxy groups at positions 3 and 4 on one of the phenyl rings. It is a polyatomic cation and an arsonium ion. It derives from a hydride of a tetraphenylarsonium.
The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N</smiles> is a dipeptide composed of glutamic acid and phenylalanine joined together by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a phenylalanine.
The molecule <smiles>C(=C/CCCCCCCCCCCC)\CC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is (3E)-hexadec-3-enoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
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</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-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>[O-]C(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O</smiles> is A monocarboxylic acid anion that is the conjugate base of clavaldehyde, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8S,9S,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> is 1-[(4R,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-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-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCCC(=O)[O-]</smiles> is the conjugate base of 2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is a conjugate base of a 2-azelaoyl-sn-glycero-3-phosphocholine.
The molecule <smiles>[H][C@]1(O[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 6-position. It is also related to or classified as glycosylmannose.
The molecule <smiles>C1=C(N=C(S1)N)/C(=N/OCC(=O)[O-])/C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)COC(=O)N</smiles> is the monocarboxylic acid anion formed by deprotonating carumonam at the carboxyl proton. It is a conjugate base of a carumonam.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OC)O)NC(=O)[C@H](CCO)O</smiles> is an N-acyl-hexosamine that is the methyl alpha-glycoside of the terminal moiety, and presumed antigenic determinant, of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It has a role as an epitope. It is a N-acyl-hexosamine and a methyl mannoside. It derives from an alpha-D-mannose.
The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@H]1[C@H](OCCc2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is beta-(4-hydroxyphenyl)ethyl-3-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O</smiles> is the bitartrate salt of pentolinium. It has a role as an antihypertensive agent. It contains a pentolinium ion.
The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)[O-])O</smiles> is a (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-3-phenyllactic acid. It is a 3-phenyllactate and a (2R)-2-hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-3-phenyllactic acid. It is an enantiomer of a (S)-3-phenyllactate.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is 2-methoxy-N-[(4S,7R,8R)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O[C@@H]2OC([C@H](O)C(O)[C@@H]2O)C)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O[C@@H]7OC[C@@H](O)[C@H](O)C7O)[C@@H]6O)C</smiles> is Kaempferol 3-rhamnosyl-(1->2)-[xylosyl-(1->3)-rhamnosyl-(1->6)-galactoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1NCCCC(NC1)=O</smiles> is Hexahydro-1,4-diazocine-2,5-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]1(O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 3-position. It has the role of epitope. It is also related to or classified as glycosylmannose.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)OC[C@@H]1C)C)OC)C</smiles> is 1-(3-methoxyphenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-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>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is the (9Z,12Z)-stereoisomer of cholesteryl octadeca-9,12-dienoate. It has a role as a human metabolite and a mouse metabolite. It derives from a linoleic acid.
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@H]([C@@H]1O)C=C(C)C</smiles> is a sterol 3-beta-D-glucoside that is 16,23-epoxycholest-24-ene-3,22-diol substituted by a 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage (the 3beta,5beta,16beta,22R,23S stereoisomer). Isolated from bulbs of Ornithogalum saundersiae, it exhibits inhibitory activity on proliferation of human peripheral blood lymphocytes. It has a role as a metabolite and an antineoplastic agent. It is a cholestanoid, a cyclic ether, a sterol 3-beta-D-glucoside, a trisaccharide derivative and a 22-hydroxy steroid.
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)COS(=O)(=O)O)O)O)O)O</smiles> is a glycosylglucose derivative that consists of beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.
The molecule <smiles>CCO[C@@]1(CC(CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)[C@H]6C(O6)(C)C</smiles> is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and an epoxide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)O</smiles> is an aminodisaccharide consisting of N-acetylneuraminic acid and 2-acetamido-2-deoxy-D-galactopyranose joined in sequence by a (2->3) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide, a monocarboxylic acid and a member of acetamides.
The molecule <smiles>OC(CCCCCCCCCCCCCCCC(C)C)=O</smiles> is A branched-chain saturated fatty acid that is octadecanoic (stearic) acid carrying a methyl substituent at position 17. Its functional parent is octadecanoic acid. It is a conjugate acid of 17-methyloctadecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>O=C1O[C@H]([C@H](CCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)C[C@@H](O)[C@H](C(=O)N[C@@H](C(N([C@H]1[C@H](CC)C)C)=O)CC3=CC=CC=C3)C</smiles> is Colletotrichamide A. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])=O)C)CC.[K+]</smiles> is A potassium salt resulting from the reaction of equimolar amounts of karetazan and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has the role of chemical hybridisation agent. It is also related to or classified as potassium salt.
The molecule <smiles>S1C(C=2ON=C(C(=O)NC3CCCCC3)C2)=CC=C1</smiles> is N-Cyclohexyl-5-(2-thienyl)-1,2-oxazole-3-carboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](CO)O[C@H]1OCCc1ccc(O)c(O)c1</smiles> is beta-(3,4-dihydroxyphenyl)ethyl-4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 2-position. It is also related to or classified as amino disaccharide, glycosylrhamnose derivative.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)C(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a monosaccharide derivative that consists of multifidol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a cyclooxygenase 1 inhibitor. It is a butanone, a monosaccharide derivative, a member of resorcinols and a beta-D-glucoside. It derives from a multifidol.
The molecule <smiles>CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)O</smiles> is a member of the class of phenols that is phenol substituted by tert-butyl groups at position 2 and 5. It has a role as a plant metabolite and a mammalian metabolite. It is a member of phenols and an alkylbenzene.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C(=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)/C)/C)C</smiles> is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of farnesoic acid. It is an unsaturated fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a farnesoic acid and a coenzyme A.
The molecule <smiles>C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is conjugate base of (R)-S-lactoylglutathione. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-S-lactoylglutathione.
The molecule <smiles>C/C(=C\\C1=CC=C(C=C1)C(C)(C)C)/C=C(C#N)C#N</smiles> is a dinitrile that is tert-butylbenzene in which the hydrogen at the para- position is substituted by a 4,4-dicyano-2-methylbuta-1,3-dien-1-yl group (the trans isomer). It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has a role as a MALDI matrix material.
The molecule <smiles>CCCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of propyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a propyl 4-hydroxybenzoate sulfate.
The molecule <smiles>P(OCC=1O[C@@H](N2C=3N=C(N)NC(=O)C3N=C2)[C@H](O)C1)(O)(O)=O</smiles> is ddhGMP. Its functional parent is guanosine 5'-monophosphate. It is also related to or classified as oxopurine, pyrimidone.
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A linear tetrasaccharide consisting of four alpha-L-rhamnose units joined by sequential (1->2)-, (1->3)- and (1->2)-linkages. It is also related to or classified as tetrasaccharide .
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a decanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a decanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CCCCCCCCCCCCCCCCCC</smiles> is the cationic form of a C3 cyanine dye having 3-octadecyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a Cy3 dye, a member of 1,3-benzoxazoles and a benzoxazolium ion.
The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@H]1OCCc1ccc(O)c(O)c1</smiles> is beta-(3,4-dihydroxyphenyl)ethyl-6-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O</smiles> is the furanose form of D-fructose 1,6-bisphosphate. It derives from a D-fructofuranose. It is a conjugate acid of a D-fructofuranose 1,6-bisphosphate(4-).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCCCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid.