mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C</smiles> is a benzothiazolium ion obtained by methylation of the thiazole nitrogen of 2-[4-(dimethylamino)phenyl]-6-methyl-1,3-benzothiazole; the cationic component of thioflavin T.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=CC(=C(C(=C2OC)O)C3=CC=C(C=C3)O)OC)O)C</smiles> is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols and a dimethoxybenzene.
The molecule <smiles>CCCC(=O)/C=C/C=C(/C(=O)O)\\O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is nona-2,4-dienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxy-6-oxo-nona-2,4-dienoate.
The molecule <smiles>C1=NC(=O)NC(=C1C(=O)O)N</smiles> is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a carboxy group. It has a role as a metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic carboxylic acid. It derives from a cytosine.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannuronic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of dGTP, arising from deprotonation of three of the four triphosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of dGTP(4-). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion.
The molecule <smiles>C1CC(C1)CNC[C@H]2[C@@H]([C@@H](N2CC3CC3)CO)C4=CC=CC=C4</smiles> is [(2R,3S,4R)-4-[(cyclobutylmethylamino)methyl]-1-(cyclopropylmethyl)-3-phenyl-2-azetidinyl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O</smiles> is a linear amino trisaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CCOC(=O)CCCC(C(=C)C(=O)O)C(=O)O</smiles> is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(ethoxycarbonyl)propyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid.
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(O2)O)O)O)O)CO)O)O</smiles> is an amino disaccharide that is D-galactopyranose in which the hydroxy group at position 6 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is a N-acyl-hexosamine, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-beta-D-glucosamine.
The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CC(OO)/C=C/C)C</smiles> is methyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate.  It is also related to or classified as fatty acid methyl ester . It is also related to or classified as hydroperoxy fatty ester.
The molecule <smiles>C(C[C@@H](C(=O)O)N)CC(=O)C(=O)O</smiles> is an oxo dicarboxylic acid. It derives from a pimelic acid. It is a conjugate acid of a (S)-2-amino-6-oxopimelate.
The molecule <smiles>CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C</smiles> is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO</smiles> is LSM-38702. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@@H](O2)C3=CC=C(C=C3)O)C4=CC5=C(C=C4O)O[C@H]([C@@H]5C6=CC7=C(C=C6O)O[C@H]([C@@H]7C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O</smiles> is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of 1-benzofurans, a polyphenol and a stilbenoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-sugar having N-acetyl-D-galactosamine as the sugar component. It derives from an UDP-D-galactosamine. It is a conjugate acid of an UDP-N-acetyl-D-galactosamine(2-).
The molecule <smiles>CC(C)(COP(=O)(O)O)[C@H](C(=O)O)O</smiles> is a carboxyalkyl phosphate that is the 4-phosphate derivative of (R)-pantoic acid. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-phosphonatopantoate(3-).
The molecule <smiles>CC(C1CC(=O)OC1)O</smiles> is a butan-4-olide that is gamma-butanolactone substituted by a 1-hydroxyethyl group at position 4. It has a role as a metabolite. It is a butan-4-olide and a secondary alcohol.
The molecule <smiles>CC1(N[C@@H](CS1)C(=O)O)C</smiles> is a thiazolidinemonocarboxylic acid that is 1,3-thiazolidine substituted by geminal methyl groups at position 2 and a carboxy group at position 4 (the 4R stereoisomer). It derives from a hydride of a 1,3-thiazolidine.
The molecule <smiles>C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@]2([C@@]61C7=CC=CC=C75)O</smiles> is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound, a delta-lactam and a hemiaminal. It derives from a strychnine.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N</smiles> is tetraanion of P(1),P(4)-bis(5'-guanosyl) tetraphosphate arsing from deprotonation of thefour free OH groups of the tetraphosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate.
The molecule <smiles>CCCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C.Cl</smiles> is the monohydrochloride salt of dextrobupivacaine. It contains a dextrobupivacaine(1+). It is an enantiomer of a levobupivacaine hydrochloride (anhydrous).
The molecule <smiles>NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)C[C@H]2O)C(=O)N1</smiles> is A 3'-deoxyribonucleoside having guanine as the nucleobase. It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor. It is also related to or classified as guanosines, 3'-deoxyribonucleoside.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)C(F)(F)F</smiles> is a benzoic acid carrying a trifluoromethyl substituent at the 2-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a very long-chain fatty acid anion that is the conjugate base of heptacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a heptacosanoic acid.
The molecule <smiles>CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl</smiles> is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 6 and 7 by ethyl, sulfamoyl and chloro groups respectively; a thiazide-like diuretic used to treat hypertension. It has a role as an antihypertensive agent and a diuretic.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H]4CSC(=N4)C5=NC6=C(S5)C=C(C=C6)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of L-firefly luciferyl-CoA; major species at pH 7.3. It is a conjugate base of a L-firefly luciferyl-CoA.
The molecule <smiles>C1=CC(=CC=C1C(C(=O)O)N)O</smiles> is a glycine molecule carrying a 4-hydroxyphenyl substituent. It has a role as a bacterial metabolite. It derives from a glycine.
The molecule <smiles>C(CC(C(=O)[O-])[NH3+])C[NH+]=C(N)N</smiles> is an alpha-amino-acid cation. It is a conjugate base of an argininium(2+). It is a conjugate acid of an arginine.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C4=CC5=C(C=C4)OCO5)CC6CC6)CO</smiles> is LSM-38701. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@@H](CC1)C(=C)C(=O)[O-])/C</smiles> is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of germacra-1(10),4,11(13)-trien-12-oic acid. It is a conjugate base of a germacra-1(10),4,11(13)-trien-12-oic acid.
The molecule <smiles>C(CCCCCCCCCCCC(=O)O)CCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acid that is the 24-hydroxy derivative of tetracosanoic acid. It is an omega-hydroxy fatty acid, a straight-chain fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate base of an omega-hydroxytetracosanoate.
The molecule <smiles>CCN\\1C2=CC=CC=C2S/C1=C/C=C/C3=[N+](C4=CC=CC=C4S3)CC.[I-]</smiles> is a cyanine dye and a member of benzothiazoles. It has a role as a fluorochrome. It contains a C3-thiacarbocyanine cation.
The molecule <smiles>CCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group specified is valeroyl. It is also related to or classified as saturated fatty acyl-L-carnitine . It is also related to or classified as short-chain fatty acyl-L-carnitine . It is also related to or classified as O-valeroylcarnitine .
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=NC5=C4N=C(NC5=O)N)OP(=O)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=NC8=C(N=CN=C87)N)OP(=O)(O)OC[C@@H]9[C@H](C[C@@H](O9)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of six deoxyadenosine, three deoxycytidine, four thymidine and five deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence GTAACCGAAATCGGTTGA.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](COC5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)([O-])[O-])OC6[C@@H]([C@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate.
The molecule <smiles>COC(=O)[C@@]1([C@@H](C=CC2=C1C(=O)C3=C(C=CC=C3O2)O)O)O</smiles> is a member of the class of xanthones that is methyl 9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 (the 1R,2R stereoisomer). Isolated from Chaetomium globosum, it exhibits cytotoxicity towards human tumour cell lines. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a member of xanthones, a member of phenols and a methyl ester.
The molecule <smiles>CNC1=NC=NC2=C1NC=N2</smiles> is a methyladenine that is 9H-purin-6-amine substituted by a methyl group at the amino nitrogen. It has a role as a human metabolite. It is a 6-alkylaminopurine and a methyladenine.
The molecule <smiles>COC1=C(C=CC(=C1)C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O)O</smiles> is an O-acyl carbohydrate consisting of glucose attached to 2-hydroxy-4-vanilloyloxymethylphenyl and trans-caffeoyl group at positions 1 and 6 respectively. Isolated from stems of Ilex latifolia, it exhibits inhibitory activity against alpha-glucosidase and lipase. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a cinnamate ester, a polyphenol, a beta-D-glucoside and an O-acyl carbohydrate. It derives from a trans-caffeic acid and a vanillic acid.
The molecule <smiles>CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C(C)C)O)CCOP(=O)(O)OP(=O)(O)O</smiles> is the diphosphate of thiamine(1+), substituted at C-2 of the thiazole ring by a hydroxylated sec-butyl group. It has a role as a mouse metabolite. It is a 1,3-thiazolium cation, an aminopyrimidine and a thiamine phosphate.
The molecule <smiles>CC1(C)C2CCC(C)(C2)C1=O</smiles> is A carbobicyclic compound that is fenchane in which the hydrogens at position 2 are replaced by an oxo group. It is a component of essential oil from fennel  (Foeniculum vulgare). It has the role of plant metabolite. It is also related to or classified as cyclic terpene ketone, fenchane monoterpenoid, carbobicyclic compound.
The molecule <smiles>OC(=O)C(\O)=C(/Cl)\C=C\C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1</smiles> is an  oxo monocarboxylic acid that is 3,8,8-trichloroocta-2,4,7-trienoic acid substituted by a 4-chlorophenyl group at position 7, a hydroxy group at position 2 and an oxo group at position 6. It is a conjugate acid of 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate. It is also related to or classified as enol . It is also related to or classified as oxo monocarboxylic acid, monochlorobenzenes.
The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)C2)C=6N=C(NC(=O)C6N=C1)N</smiles> is 4'-(2'-deoxyguanylyl)kanamycin A(3+). Its functional parent is kanamycin A(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1=CC(=C(C=C1Br)Br)O</smiles> is a bromophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by bromines. It has a role as a marine metabolite and a flame retardant. It is a bromophenol and a dibromobenzene.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@H]3[C@]1(C[C@@H](O[C@@H]3CC[C@]24CO4)C5=CC(=O)OC5)C)COC(=O)C)OC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone, a spiro-epoxide and an organic heterotricyclic compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 8-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of an 8-HETE.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CO)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-seryl-L-tyrosine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 1-deoxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(=O)CCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is the tricyclic anthraquinone form of versicolorone. It is a conjugate acid of versicolorone(1-). It is also related to or classified as tetrahydroxyanthraquinone, versicolorone.
The molecule <smiles>[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)\C(=C/NC=O)[C@]21C)C(O)=O</smiles> is A pentacyclic triterpenoid with a rearranged oleanane skeleton isolated from the whole plants of Dysoxylum hainanense. It exhibits antibacterial activity against Gram-positive bacteria. It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as formamides, pentacyclic triterpenoid, oxo monocarboxylic acid.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)[O-])NC(=O)CC[NH3+]</smiles> is zwitterionic form of carnosine. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoic acid. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC(C)(C)[C@H](O)[C@@]1([H])C=C2C(O)=O</smiles> is A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and position 1 is substituted by a hydroxy group. It has the role of metabolite. Its functional parent is pentalenene. It is a conjugate acid of pentalenate. It is also related to or classified as sesquiterpenoid, 5-hydroxy monocarboxylic acid, carbotricyclic compound.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is beta. It has the role of epitope. It is also related to or classified as alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc .
The molecule <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@](C)(CC1=C(O)C(=O)C=C(NCCS(O)(=O)=O)C1=O)[C@@H]2C</smiles> is A sesquiterpenoid isolated from the sponge Dysidea sp. that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl group and one of the hydrogens attached to the nitrogen is replaced by a 2-sulfoethyl group. Dysidine selectively inhibits human synovial phospholipase A2 (EC 3.1.1.4) with an IC50 = 2.0 muM. It has the role of metabolite. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor.   It is also related to or classified as organosulfonic acid .  It is also related to or classified as monohydroxy-1,4-benzoquinones . It is also related to or classified as octahydronaphthalenes, sesquiterpenoid, secondary amino compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[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)CO)CO)O)CO)O)O</smiles> is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position.
The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc. It is also related to or classified as amino disaccharide, methyl glycoside.
The molecule <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O</smiles> is the 5-O-(4-coumaroyl) derivative of (-)-quinic acid. Its functional parent is (-)-quinic acid. It is a conjugate acid of trans-5-O-(4-coumaroyl)-D-quinate. It is also related to or classified as quinic acid.
The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC(C)(C)[C@H](O)[C@@]1([H])C=C2C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of pentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino pentasaccharide comprising N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked in a (2->3), (1->4), (1->3), (1->3) sequence. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>[H][C@@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C(C)CC)c(O)c3c(O)c2C(=O)[C@]1([H])O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(OC)C(=O)C(O)C(C)O</smiles> is an aureolic acid that consists of trisaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent.   It is also related to or classified as acetate ester . It is also related to or classified as carbohydrate-containing antibiotic, carbotricyclic compound, aureolic acid, dideoxyhexose derivative.