mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C(C(=C1)[N+](=O)[O-])O</smiles> is a member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group. It is a conjugate acid of a 2-nitrophenolate.
The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is an organic nitrate salt prepared from equimolar amounts of (S)-miconazole and nitric acid. It is also related to or classified as organic nitrate salt.
The molecule <smiles>CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)OP(=O)(O)O)S(=O)(=O)C3=CC=C(C=C3)N</smiles> is a sulfonamide with a structure based on that of sulfanilamide substituted on the sulfonamide nitrogen by a (2R,3S)-4-phenyl-2-(phosphonooxy)-3-({[(3S)-tetrahydrofuran-3-yloxy]carbonyl}amino)butyl group. It is a pro-drug of the HIV protease inhibitor and antiretroviral drug amprenavir. It has a role as a prodrug. It derives from a sulfanilamide.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from a 16alpha-hydroxyestrone. It is a conjugate base of a 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide).
The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is an organic nitrate salt prepared from equimolar amounts of (R)-miconazole and nitric acid. It is also related to or classified as organic nitrate salt.
The molecule <smiles>C[C@H]1CC(C2=C(C=CC(=C12)NC(=O)C3=CN(N=C3C(F)F)C)F)(C)C</smiles> is a 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide that has S configuration. The fungicide fluindapyr is a racemate comprising equimolar amounts of (R)-fluindapyr and (S)-fluindapyr. It is an enantiomer of a (R)-fluindapyr.
The molecule <smiles>C([C@@H]1[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)O</smiles> is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is an alpha-D-glucoside and a glycosylgalactose. It derives from a D-galactopyranose.
The molecule <smiles>CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> is trianion of (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid arising from deprotonation of carboxylic acid and phosphate functions. It is also related to or classified as hydroxy monocarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C</smiles> is the (S)-enantiomer of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid. It is a conjugate acid of a (S)-imazamox(1-). It is an enantiomer of a (R)-imazamox.
The molecule <smiles>O[C@@H](CN1CC[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O</smiles> is an azetidinecarboxylic acid that is the parent of the class of mugineic acids. It is a conjugate acid of mugineate(2-). It is a conjugate acid of mugineate(1-). It is also related to or classified as mugineic acids.
The molecule <smiles>CCCCCCC/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 a cholesterol ester obtained by the formal condensation of cholesterol with cis-9-heptadecenoic acid. It has a role as a mouse metabolite. It derives from a (9Z)-heptadecenoic acid.
The molecule <smiles>C(CC(=O)C(=O)O)CN=C(N)N</smiles> is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group. It has a role as a mouse metabolite and a human metabolite. It derives from a valeric acid. It is a conjugate acid of a 5-guanidino-2-oxopentanoate. It is a tautomer of a 5-guanidino-2-oxopentanoic acid zwitterion.
The molecule <smiles>C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=CC=C4</smiles> is phthalimide substituted at the 4- and 5-positions by anilino groups. It has a role as a tyrosine kinase inhibitor.
The molecule <smiles>Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is A 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole that has S) configuration. It is also related to or classified as 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole .
The molecule <smiles>C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@](C[C@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>C=1C=CC(=C(C1)C(=O)OCC=2C=CC=CC2)C(=O)O</smiles> is A phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has the role of xenobiotic metabolite. It has the role of xenoestrogen. Its functional parent is benzyl alcohol. It is also related to or classified as phthalic acid monoester.
The molecule <smiles>CC(C)C[C@H](C(=O)O)O</smiles> is the (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy-4-methylvaleric acid. It is a conjugate acid of a (R)-2-hydroxy-4-methylpentanoate. It is an enantiomer of a (S)-2-hydroxy-4-methylpentanoic acid.
The molecule <smiles>Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is A 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole that has R configuration. It is also related to or classified as 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N.OS(=O)(=O)O</smiles> is an aminoglycoside sulfate salt resulting from the reaction of ribostamycin with sulfuric acid. It has a role as an antimicrobial agent, an antibacterial drug and an antibacterial agent. It is an aminoglycoside sulfate salt and an aminoglycoside. It contains a ribostamycin(4+).
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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,8S)-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>O1[C@@H]([C@@]2([C@@]([C@H](OC2)C3=CC(OC)=C(O)C=C3)(C1)[H])[H])C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4</smiles> is (+)-Pinoresinol 4-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
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,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CCC(=O)C4)C</smiles> is an androstanoid that is 5alpha-androst-16-ene substituted by an oxo group at position 3. It is a steroid pheromone found in high concentrations in the saliva of male pigs,. It has a role as a pheromone and a mammalian metabolite. It is a 3-oxo steroid and an androstanoid. It derives from a hydride of a 5alpha-androst-16-ene.
The molecule <smiles>CCCCCC(=O)\C=C\C=C\CCCCCCCC(O)=O</smiles> is an oxooctadecadienoic acid that consists of 9E,11E-octadecadienoic acid with the oxo substituent located at position 13. It has the role of metabolite. It is also related to or classified as 13-oxo-9,11-octadecadienoic acid . It is also related to or classified as oxo fatty acid.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an octanoate ester.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCNS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z,6Z)-dodeca-3,6-dien-1-yl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamate.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCC([O-])=O)CCC/C=C\C=C\C(CCCCC)=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 13-oxo-9Z,11E-ODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as oxooctadecadienoate . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as oxo fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C/C(=C/C=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C</smiles> is an apo carotenoid sesquiterpenoid and an enal. It has a role as a plant growth retardant and a plant metabolite.
The molecule <smiles>C(C[NH3+])C[NH2+]CC[C@@H](C(=O)[O-])[NH3+]</smiles> is the alpha-amino-acid cation formed from carboxynorspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 9; the major structure of carboxynorspermidine at pH 7.3. It is a conjugate acid of a carboxynorspermidine.
The molecule <smiles>C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O</smiles> is an anthocyanin cation. It derives from a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine.
The molecule <smiles>C(C(=O)C(=O)[O-])P(=O)=O</smiles> is a 2-oxo monocarboxylic acid anion arising from deprotonation of the carboxy and hydroxyphosphinyl groups of (hydroxyphosphinyl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[hydroxy(oxido)phosphoranyl]pyruvic acid.
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](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O</smiles> is a galactotriose consisting of two beta-D-galatopyranose residues and a D-galactopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds.
The molecule <smiles>OC(=O)CCC[C@@H](\C=C\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> is A chartaceone A with 2S, 5''S-configuration. It is also related to or classified as chartaceone A .
The molecule <smiles>O1C(C=C2C=3C=C4NC=5[C@@]6([C@@]7([C@](O)([C@@]89O[C@@H]8[C@@H](O)[C@H](O[C@H]9CC7)C(=C)C)CC[C@H]6CC5C4=CC3C[C@@H]2C1(C)C)C)C)(C)C</smiles> is Janthitrem D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@H]2[C@@H]([C@H](OC2OC[C@@H]3[C@H]([C@@H](C(O3)O)O)O)CO)O)O)O)O)O</smiles> is a trisaccharide consisting of D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->2) and (1->5) glycosidic bonds. It derives from a D-Manp-(1->2)-D-Araf.
The molecule <smiles>[C@@]123[C@@]4([C@H](C[C@@]5([C@@]1(CCC6=C5COC6=O)C)[H])O4)[C@@H]([C@]7([C@H](CO)C)[C@H]([C@@H]2O3)O7)O</smiles> is A tetracyclic diterpenoid with formula C20H24O7, originally isolated from the roots and leaves of Tripterygium wilfordii. It has the role of xenobiotic metabolite. It has the role of plant metabolite. It has the role of rat metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as diol . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as tetracyclic diterpenoid.
The molecule <smiles>OC(=O)CCC[C@H](\C=C\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> is A chartaceone A with 2S, 5''R-configuration. It is also related to or classified as chartaceone A .
The molecule <smiles>CC(C)C[C@H](C(=O)[O-])NC(=O)C</smiles> is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-leucine: major species at pH 7.3. It is a conjugate base of a N-acetyl-D-leucine. It is an enantiomer of a N-acetyl-L-leucinate.
The molecule <smiles>CCC(C(C(=O)O)O)C(=O)O</smiles> is the 2-hydroxy-3-ethyl derivative of succinic acid. It derives from a succinic acid. It is a conjugate acid of a 3-ethylmalate(2-).
The molecule <smiles>C(CC(=O)[O-])[C@H](C(=O)[O-])[NH3+].[Na+]</smiles> is an optically active form of monosodium glutamate having D-configuration. It contains a D-glutamate(1-). It is an enantiomer of a monosodium L-glutamate.
The molecule <smiles>C1=CC=C(C=C1)[C@@]2(C[C@@]2([H])NC3CCNCC3)[H]</smiles> is GSK-LSD1. It has the role of EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)O)C)C)[O-])O)/C</smiles> is a phenolate anion obtained by deprotonation of the 5-hydroxy group of 27-O-demethylrifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 27-O-demethylrifamycin SV.
The molecule <smiles>OC(=O)CCC[C@@H](\C=C\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1</smiles> is A chartaceone A with 2R, 5''S-configuration. It is also related to or classified as chartaceone A .
The molecule <smiles>CN1C2=CC=CC=C2SC3=C1C=C(C=C3)CC(=O)O</smiles> is phenothiazine substituted at nitrogen by a methyl group and at C-2 by a carboxymethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It derives from a 10H-phenothiazine.
The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O</smiles> is A monomethoxyflavone that is quercetin methylated at position 7. It has the role of antioxidant. It has the role of metabolite. It has the role of anti-inflammatory agent. Its functional parent is quercetin. It is a conjugate acid of rhamnetin-3-olate. It is also related to or classified as monomethoxyflavone . It is also related to or classified as tetrahydroxyflavone .
The molecule <smiles>O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4)C(C)C)C)[H]</smiles> is A tetracyclic diterpenoid with formula C21H26O3, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite.   It is also related to or classified as gamma-lactone . It is also related to or classified as tetracyclic triterpenoid, aromatic ether, organic heterotetracyclic compound.
The molecule <smiles>[O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O</smiles> is dicarboxylate anion of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid. It is also related to or classified as oxo dicarboxylic acid dianion.
The molecule <smiles>OC(=O)CCC[C@H](\C=C\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1</smiles> is A chartaceone A with 2R, 5''R-configuration. It is also related to or classified as chartaceone A .
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a 27-membered polypeptide comprising the sequence Ac-Asp-Pro-Met-Ser-Ser-Thr-Tyr-Ile-Glu-Glu-Leu-Gly-Lys-Arg-Glu-Val-Thr-Ile-Pro-Pro-Lys-Tyr-Arg-Glu-Leu-Leu-Ala-NH2. An acetylated synthetic peptide from human calpastatin that strongly inhibits both calpains I and II but not papain (a cysteine protease) or trypsin (a serine protease). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and an EC 3.4.22.53 (calpain-2) inhibitor.
The molecule <smiles>C([C@H](C(=O)O)O)S(=O)(=O)O</smiles> is a 3-sulfolactic acid. It is a conjugate acid of a (S)-3-sulfonatolactate(2-). It is an enantiomer of a (R)-3-sulfolactic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-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@]12C[C@@]3(C)CC[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2</smiles> is Dolabellane analog-8. It has the role of metabolite. It is also related to or classified as epoxide .
The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a disaccharide that is D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside, a beta-D-galactoside and a glycosylxylose. It derives from a D-xylopyranose.
The molecule <smiles>C/C=C(\\C)/C(=O)OC1CC(C(OC1C)OC(C)CCCCCCC(=O)O)O</smiles> is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid.
The molecule <smiles>C1C(=O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@@]4([C@H]([C@@H](C[C@@H]5O)C(OC)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> is A pentacyclic triterpenoid with formula C31H48O4, originally isolated from the roots of Tripterygium regelii. It has the role of plant metabolite. It is also related to or classified as methyl ester .  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid, cyclic ketone.
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)C(=O)C</smiles> is N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. 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=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4</smiles> is N-[(4R,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>CC(=O)SCC[NH3+]</smiles> is the organic cation that is the conjugate acid of S-acetylcysteamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a S-acetylcysteamine.
The molecule <smiles>C=1C=CC(=C(C1)C(=O)OCC(CC)CCCC(=O)O)C(=O)O</smiles> is A phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate. It has the role of xenobiotic. It is also related to or classified as phthalic acid monoester.
The molecule <smiles>[H][C@]12C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2</smiles> is Dolabellane analog-7. It has the role of metabolite. It is also related to or classified as ketone .
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C</smiles> is a polyketide obtained by hydrolysis of the pyranone ring of lovastatin. It has a role as an Aspergillus metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a teratogenic agent and a drug metabolite. It is a carbobicyclic compound, a dihydroxy monocarboxylic acid, a polyketide and a fatty acid ester. It derives from a lovastatin and a (S)-2-methylbutyric acid. It is a conjugate acid of a mevinolinate.
The molecule <smiles>CNCCC(=O)O</smiles> is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a methylamino group. It is a beta-amino acid and a secondary amino compound. It derives from a beta-alanine.
The molecule <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)cc1</smiles> is A monomethoxyflavone that is apigenin in which the hydroxy group at position 7 is methylated. It has the role of metabolite. Its functional parent is apigenin. It is a conjugate acid of genkwanin(1-). It is also related to or classified as monomethoxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>CCCCCC#CC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion and the conjugate base of crepenynic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a (9Z)-octadec-9-en-12-ynoic acid.
The molecule <smiles>[C@H]1([C@@H]([C@@H](OC([C@H]1O)C(=O)O)O)O)O</smiles> is a linear copolymer macromolecule composed of homopolymeric blocks of 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues, covalently linked together in different sequences or blocks. It has a role as a hematologic agent. It is a copolymer macromolecule, a heteroglycan and an exopolysaccharide. It is a conjugate acid of an alginate.
The molecule <smiles>C(=O)(O)P(=O)(O)O</smiles> is phosphoric acid in which one of the hydroxy groups is replaced by a carboxylic acid group. It is used as the trisodium salt as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug, a sodium-dependent Pi-transporter inhibitor and a HIV-1 reverse transcriptase inhibitor. It is a one-carbon compound, a member of phosphonic acids and a carboxylic acid. It derives from a phosphonic acid and a formic acid. It is a conjugate acid of a phosphonatoformate and a phosphonoformate(2-).