mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@](C)(C=C)O)(C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an R-hydroxy group at position 13. It has a role as an antineoplastic agent, a plant metabolite and an antibacterial agent. It is a labdane diterpenoid and a tertiary alcohol.
The molecule <smiles>CC(=CCCC(=O)CC(=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</smiles> is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyl-3-oxooct-6-enoic acid. It has a role as a mouse metabolite. It derives from a 7-methyl-3-oxooctanoic acid. It is a conjugate acid of a 7-methyl-3-oxooct-6-enoyl-CoA(4-).
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@@H]4OC)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.
The molecule <smiles>C[C@H](CC1=CC=C(C=C1)O)[C@@H](C)CC2=CC(=C(C=C2)O)OC</smiles> is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 4 respectively. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.
The molecule <smiles>C1(=CC=C2C(=C1C([O-])=O)N=CC(=C2)Cl)Cl</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinclorac. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC1=C(C(=C(C=C1O)OC)O)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</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively. It is a polyprenylhydroquinone and a member of hydroquinones.
The molecule <smiles>CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F</smiles> is 9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC</smiles> is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by myristic (tetradecanoic) acid. It is a triglyceride and a tetradecanoate ester.
The molecule <smiles>CC(=O)OC1=C(C=C(C=C1)/C=C/C=O)OC</smiles> is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by an acetoxy group at position 4 and a methoxy group at position 3 respectively. It is a member of cinnamaldehydes, a monomethoxybenzene and a member of phenyl acetates. It derives from an (E)-cinnamaldehyde.
The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=CC(=O)C3=O)NCCC(=O)O)O)CCCC2=C)C</smiles> is a sesquiterpenoid isolated from the marine sponge Dactylospongia elegans. It has a role as a marine metabolite and an animal metabolite. It is a sesquiterpenoid, an enol, a monocarboxylic acid, a beta-amino acid and a member of monohydroxy-1,4-benzoquinones.
The molecule <smiles>COC1=CC2C(C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)C(=C1[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a flavone C-glycoside that is isoorientin in which the hydroxy group at position 7 is replaced by a methoxy group. It is a flavone C-glycoside, a trihydroxyflavone and a monomethoxyflavone. It derives from an isoorientin.
The molecule <smiles>CCC1=CC=C(C=C1)C2C(=C(OC3=NNC(=C23)CC(=O)OC)N)C#N</smiles> is 2-[6-amino-5-cyano-4-(4-ethylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetic acid methyl ester. It is also related to or classified as pyranopyrazole, benzenes.
The molecule <smiles>CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O</smiles> is 17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N</smiles> is a NADP. It has a role as a fundamental metabolite. It is a conjugate base of a NADP(+).
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\\CC/C(=C\\COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of tritrans,heptacis-undecaprenyl phosphate; major species at pH 7.3. It is a conjugate base of a tritrans,heptacis-undecaprenyl phosphate.
The molecule <smiles>CCCN(CCC)C1=NC(=NC2=CC=CC=C21)N3CCCC3</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a pyrrolidin-1-yl group and a dipropylnitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a member of pyrrolidines and a tertiary amino compound.
The molecule <smiles>COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=CC=C3Cl)O</smiles> is 2-(2-chloroanilino)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-thiazolone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>COC(=O)C1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of methyl-4-hydroxybenzoate O-sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It is a conjugate base of a methyl-4-hydroxybenzoate O-sulfate.
The molecule <smiles>CSC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-methylcysteine; major species at pH 7.3. It is a tautomer of a S-methylcysteine.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC</smiles> is a guaiacyl lignin that is medioresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a guaiacyl lignin, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol.
The molecule <smiles>C(C(C(=O)O)N)C(=O)N</smiles> is an alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. It has a role as a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid, a dicarboxylic acid monoamide and a polar amino acid. It contains a 2-amino-2-oxoethyl group. It is a conjugate base of an asparaginium. It is a conjugate acid of an asparaginate.
The molecule <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(=C)C4</smiles> is A tetracyclic diterpene consisting of ent-kaurane, where the 6-methyl group is replaced by methylene. It is also related to or classified as diterpene .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O</smiles> is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 6). It is an [8)-alpha-Neu5Ac-(2->]n and an amino hexasaccharide.
The molecule <smiles>CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C</smiles> is an oligomycin with formula C45H72O12 that is oligomycin A in which the spirocyclic ring bearing the 2-hydroxypropyl substituent has been substituted by an oxo group at the carbon which is directly attached to the spirocentre. It is a nonselective inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a triketone and a pentol.
The molecule <smiles>COC1=C(C=CC(=C1)C2=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)O</smiles> is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-galactosyl residue. It has a role as a metabolite. It is a beta-L-galactoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from an isorhamnetin and a beta-L-galactose.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and propionyl respectively.
The molecule <smiles>CCCCC(CC)C=O</smiles> is a saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA). It has a role as a fungal metabolite and a bacterial xenobiotic metabolite.
The molecule <smiles>C(CCCCCC(=O)[O-])CCCCC(CCCCCCO)O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 12,18-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 12,18-dihydroxyoctadecanoic acid.
The molecule <smiles>O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)OCC=2C(O[C@@]([C@H]([C@@]3(O)CC[C@]4([C@@]5([C@H]6[C@@H]([C@]7(CC=CC(=O)[C@@]7([C@]5(CC[C@@]43C)[H])C)O)O6)[H])[H])C)(CC2C)[H])=O)CO</smiles> is withanone 27-O-beta-D-glucoside.  It is also related to or classified as delta-lactone . It is also related to or classified as sterol 27-beta-D-glucosides .  It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as beta-D-glucoside . It is also related to or classified as epoxy steroid, 17alpha-hydroxy steroid, ergostanoid, monosaccharide derivative.
The molecule <smiles>C(CCCC)[C@H]1[C@H](\C=C\[C@H](C/C=C\C/C=C\CCCC([O-])=O)O)O1</smiles> is an hepoxilin anion that is the conjugate base of 11(S)-hydroxy-14(S),15(S)-hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is also related to or classified as hepoxilin anion.
The molecule <smiles>CC(C)OC(=O)C1=CC=CC=C1O</smiles> is a benzoate ester that is the isopropyl ester of salicylic acid. It is a benzoate ester, a member of phenols, a member of salicylates and an isopropyl ester. It derives from a salicylic acid.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl</smiles> is a hydrochloride obtained by combining 4,4'-carbonimidoylbis(N,N-dimethylaniline) with one molar equivalent of hydrogen chloride. A fluorescent stain for demonstrating acid fast organisms in a method similar to the Ziehl Neelsen. It also can be used to make a fluorescent Schiff reagent. It has a role as a fluorochrome and a histological dye. It contains an auramine O(1+).
The molecule <smiles>[SiH4]</smiles> is the simplest silane, consisting of a single silicon atom carrying four hydrogens. It is a member of silanes and a mononuclear parent hydride.
The molecule <smiles>[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C([O-])=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2</smiles> is the conjugate base of limonin 17-beta-D-glucoside arising from deprotonation of the carboxy group. It is also related to or classified as beta-D-glucoside . It is also related to or classified as epoxy monocarboxylic acid, 5-oxo monocarboxylic acid anion.
The molecule <smiles>OC(=O)CC\C=C/C(=O)C(O)=O</smiles> is the cis-isomer of 2-oxohept-3-enedioic acid. It is also related to or classified as 2-oxohept-3-enedioic acid .
The molecule <smiles>CC(=CCC/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)OC)O)/C)/C)/C)/C)/C)/C)C</smiles> is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid in which the polyprenyl component is specified as heptaprenyl. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate.
The molecule <smiles>O=C\1NC(C(=O)N/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=C(C3)CC=C(C)C)=C</smiles> is isoechinulin B. It is a conjugate acid of isoechinulin B anion. It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>CCC1=C[C@H]2C[N@@](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC</smiles> is 3',4'-Anhydrovinblastine. It is also related to or classified as methyl ester . It is also related to or classified as vinca alkaloid.
The molecule <smiles>O1[C@]2([C@](C(C1=O)=C)([C@H](OC(=O)C)CC(=CCCC(=C2)C)C)[H])[H]</smiles> is A germacranolide with formula C17H22O4, originally isolated from Liriodendron tulipifera. It exhibits anti-cancer and anti-oxidant properties. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as acetate ester . It is also related to or classified as germacranolide.
The molecule <smiles>C(CCCC)[C@@H]([C@@H](\C=C\[C@H](C/C=C\C/C=C\CCCC([O-])=O)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])O</smiles> is an  peptide anion obtained by deprotonation of the carboxylic acid groups and protonation of the amino group of 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion, peptide anion.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CCC3=CC(=C(C=C3)OC)OC</smiles> is N-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methylamino]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[K+].[K+]</smiles> is an organic potassium salt that is the dipotassium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid. It has a role as a fluorochrome and a histological dye. It is a xanthene dye and an organic potassium salt. It contains a rose bengal(2-). It derives from a fluorescin.
The molecule <smiles>C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl)Cl</smiles> is a hexachlorobiphenyl that is biphenyl in which the hydrogens at the 2, 3, and 5 positions of each of the benzene rings are replaced by chlorines. It is a hexachlorobiphenyl and a trichlorobenzene.
The molecule <smiles>CC1=C(OC(=O)C(=C1OC)OC)CCCCCCCCCCS(=O)C</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfinyl)decyl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a sulfoxide.
The molecule <smiles>C[C@H]1CC=CC[C@H](C(=O)N2CCC[C@H]2CNC1=O)CC(=O)NCC3=CC=C(C=C3)Cl</smiles> is LSM-36766. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@@H](CO)O)(=O)O)(=O)O</smiles> is A CDP-glycerol in which the 2-postion of the glycerol portion has R-configuration. It is a conjugate acid of (2R)-CDP-glycerol(2-). It is also related to or classified as CDP-glycerol .
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](C)N)O</smiles> is a bioactive sphingoid, sphinganine, in which the terminal hydroxy group has been replaced by a hydrogen. It has a role as an antineoplastic agent. It is a sphingoid and an amino alcohol. It derives from a sphinganine. It is a conjugate base of a 1-deoxysphinganine(1+).
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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is a branched amino pentasacccharide that is D-galactopyranose that has been glycosylated by 2-acetamido-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups at positions 4 and 6.
The molecule <smiles>[O-]Cl</smiles> is a chlorine oxoanion, a chlorine oxide and a monovalent inorganic anion. It is a conjugate base of a hypochlorous acid.
The molecule <smiles>C1=CC=NC(=C1)CCl.Cl</smiles> is a hydrochloride obtained by combining 2-(chloromethyl)pyridine with one molar equivalent of hydrochloric acid. It is a hydrochloride and a pyridinium salt. It contains a 2-(chloromethyl)pyridinium.
The molecule <smiles>[O-][N+](=O)c1ccc(\C=N\n2ccoc2=O)o1</smiles> is an oxazoline derivative having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent. It has the role of epitope. It is also related to or classified as furans, C-nitro compound, oxazoline.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is (3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C(C=C1)C(CO)O)O</smiles> is 1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1=C(C=C(OC1=O)/C(=C/CO)/C)OC</smiles> is a member of the class of nectriapyrones that is nectriapyrone that carries a hydroxy group at position 4. It is a fungal metabolite isolated from Diaporthe gulyae. It has a role as a fungal metabolite. It derives from a nectriapyrone.
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)C)C)C</smiles> is a sesquiterpene lactone that is (3R,3a'R)-decahydrospiro[furan-3,2'-indene] carrying an oxo, methylene, acetoxy, [(2S)-2-methylbutanoyl]oxy, methyl and methyl groups at positions 2, 4, 3', 4', 7' and 7a', respectively. It has a role as a plant metabolite. It is a gamma-lactone, an acetate ester, a sesquiterpene lactone and an oxaspiro compound.
The molecule <smiles>C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is a D-glucuronate resulting from the deprotonation of the carboxy group of aldehydo-D-glucuronic acid; the major species at pH 7.3. It is a conjugate base of an aldehydo-D-glucuronic acid.
The molecule <smiles>CN1C=C(C=N1)C2=NN3C(=NN=C3SC4=CC5=C(C=C4)N=CC=C5)C=C2</smiles> is a member of the class of triazolopyridazines that is 6-(1-methylpyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine-3-thiol in which the thiol hydrogen is replaced by a quinolin-6-yl group. It has a role as a c-Met tyrosine kinase inhibitor and a nephrotoxic agent. It is a member of quinolines, a triazolopyridazine, a member of pyrazoles, a biaryl and an aryl sulfide.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[NH3+])[C@@H](O)[C@H]1O</smiles> is A zwitterion resulting from the transfer of a proton from the phosphate to the glycyl amino group of glycyl-AMP; major species at pH 7.3. It is a conjugate acid of glycyl-AMP(1-). It is also related to or classified as zwitterion .
The molecule <smiles>O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=C(C=C(C3)CC=C(C)C)CC=C(C)C)=C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>C1=CC2=CC3=CC=C(N3)C4=NC(=CC5=CC=C(N5)C=C1N2)C=C4</smiles> is a tetrapyrrole fundamental parent that is the octadehydro drivative of corrin. It is a member of corroles and a tetrapyrrole fundamental parent.
The molecule <smiles>CC1=CCC(C1(C)C)C2=CCCC(C2)C(C)O</smiles> is a secondary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
The molecule <smiles>CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C(N=C3C=C2)C)N)C</smiles> is an aminopyrimidine that is 6-methylpyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 5-(diethylamino)pentan-2-yl and 4-amino-2-methylquinolin-6-yl groups respectively. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, a muscarinic antagonist and an apoptosis inducer. It is an aminoquinoline, an aminopyrimidine, a primary amino compound, a secondary amino compound and a tertiary amino compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9S,10R)-9-[[benzoyl(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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C12=CC(=CC=C2C3(C=4C=CC(=CC4O1)O)C=5C=C(C=CC5C(O3)=O)C(ON6C(CCC6=O)=O)=O)O</smiles> is an N-hydroxysuccinimide ester derived from 6-carboxyfluorescein. A fluorescent cell staining dye, it is cell permeable and covalently couples, via its succinimidyl group, to intracellular molecules, notably to intracellular lysine residues. It has the role of fluorochrome. Its functional parent is fluorescein (lactone form). It is also related to or classified as N-hydroxysuccinimide ester .
The molecule <smiles>C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)N</smiles> is an aromatic amide that is phenazine substituted at C-1 with a carbamoyl group. It is a member of phenazines, an aromatic amide and a monocarboxylic acid amide.
The molecule <smiles>C1=CN(OC1=O)C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-2-yl group. It has a role as a plant metabolite. It is a member of isoxazoles, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a 3-(5-oxoisoxazolin-2-yl)-L-alanine zwitterion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@H]4[C@@H]([C@H](O[C@H]([C@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)NC(=O)C)O)CO)CO)CO[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)CO)O)O)NC(=O)C)O)CO)CO)O)O</smiles> is a branched amino octasaccharide consisting of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide in which the mannose residue carries N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units through (1->3) and (1->6) linkages respectively.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-lysine. It derives from a L-isoleucine and a L-lysine.