mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C</smiles> is A member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH. It has the role of bacterial metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as methyl ester .   It is also related to or classified as enol ether .  It is also related to or classified as enone . It is also related to or classified as polyphenol, triol, tetracenomycin.
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N</smiles> is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Ala-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[V](O)(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A vanadium coordination entity that is ADP in which a hydrogen of the terminal phosphate group has been replaced by a (trihydroxido)(oxido)vanadium moiety. Its functional parent is ADP. It is also related to or classified as vanadium coordination entity.
The molecule <smiles>CC[C@H](C)[C@H](C(=O)O)N</smiles> is an alloisoleucine and a D-alpha-amino acid. It is an enantiomer of a L-alloisoleucine. It is a tautomer of a D-alloisoleucine zwitterion.
The molecule <smiles>[C@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O</smiles> is an arabinaric acid. It is a conjugate acid of a D-arabinarate(1-). It is an enantiomer of a L-arabinaric acid.
The molecule <smiles>C=CC(C1=CC=C2CCCN21)=O</smiles> is A member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an acryloyl substituent at position 5. It has the role of mouse metabolite. It has the role of rat metabolite.  It is also related to or classified as enone . It is also related to or classified as pyrrolizines, aromatic ketone.
The molecule <smiles>C1=CC(=C(C=C1NC(=O)N)Cl)Cl</smiles> is a member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.
The molecule <smiles>CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)[O-])O)Cl)Cl)O)[NH2+]C</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of devancoaminyl vancomycin. It is a tautomer of a devancoaminyl vancomycin.
The molecule <smiles>[H][C@]1(N)CONC1=O</smiles> is A 4-amino-1,2-oxazolidin-3-one that has S configuration. An antibiotic isolated from Erwinia uredovora. It has the role of anticonvulsant. It has the role of EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It has the role of anti-HIV agent. It is also related to or classified as 4-amino-1,2-oxazolidin-3-one .
The molecule <smiles>C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)O)O</smiles> is a pyrrolizine alkaloid obtained from senecionine by formal addition of hydrogen peroxide across the ethylidene double bond. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a triol and a tertiary amino compound. It derives from a senecionine.
The molecule <smiles>C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)OC(=O)C)CO)O)O[C@@]2([C@@H]1OC(=O)C)CO)O</smiles> is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetoxy groups at C-5 and C-5', hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl groups at C-10a and C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of xanthones, a biaryl, an acetate ester, a polyphenol and a primary alcohol.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=O)(O1)[O-].[Na+]</smiles> is an organic sodium salt having 8-bromoguanosine 3',5'-cyclic phosphate as the counterion. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has a role as a protein kinase G agonist and a muscle relaxant. It contains an 8-bromo-3',5'-cyclic GMP(1-).
The molecule <smiles>[O-]C(=O)C1=C(Cl)C(Cl)=CC=C1</smiles> is A chlorobenzoate obtained by deprotonation of the carboxy group of 2,3-dichlorobenzoic acid. The major species at pH 7.3. It is also related to or classified as chlorobenzoate.
The molecule <smiles>C([C@@H](C(=O)O)O)S(=O)(=O)O</smiles> is the (R)-enantiomer of 3-sulfolactic acid. It is a conjugate acid of a (R)-3-sulfolactate. It is an enantiomer of a (S)-3-sulfolactic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=CC=C2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(3-phenylpropyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>CCCC[C@H](C(=O)O)N</smiles> is the D-enantiomer of 2-aminohexanoic acid. It is an enantiomer of a L-norleucine. It is a tautomer of a D-norleucine zwitterion.
The molecule <smiles>CC1=CC=C(CC=2C=CNC2)O1</smiles> is A diarylmethane in which the two aryl groups are specified as 5-methylfuran-2-yl and pyrrol-3-yl. It has the role of mouse metabolite. It has the role of rat metabolite. It is also related to or classified as furans, pyrroles, diarylmethane.
The molecule <smiles>CCC1=C(C(OC2=C1C=CC(=C2CN3CCCC3)O)(C)C)C4=CC=C(C=C4)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of pyrrolidines, a monomethoxybenzene, a member of phenols and a member of chromenes.
The molecule <smiles>CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C</smiles> is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has a role as a dopamine agonist, an antiparkinson drug and an antineoplastic agent.
The molecule <smiles>C1=CC(=CC=C1C2=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 kaempferol O-glucoside that is kaempferol attached to an alpha-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is an alpha-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative and a trihydroxyflavone. It derives from an alpha-L-glucose.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-).
The molecule <smiles>CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=NOC(=C4)C)C(=O)N2C</smiles> is N-[(2R,4aR,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>O1C(OCC2OC(OC3=C(OC4=C(C3=O)C(O)=C(OC)C(O)=C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C(OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)C(O)C(O)C1CO</smiles> is Spinacetin 3-(2''-feruloylgentiobioside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CSCCCCCCCCC(=NO)SC[C@@H](C(=O)O)N</smiles> is an S-substituted L-cysteine in which the thiol hydrogen of L-cysteine has been replaced by a 9-(methylthio)nonylhydroximoyl group. It has a role as an Arabidopsis thaliana metabolite. It is a N-hydroxyimidothioate, a S-substituted L-cysteine and a methyl sulfide.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(C)C</smiles> is A alkylglucosinolate that is the conjugate base of glucoputranjivin. It is also related to or classified as alkylglucosinolate.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-proline. It derives from a L-tyrosine and a L-proline.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)C(=O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C</smiles> is a linear amino tetrasaccharide that consists of four 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino tetrasaccharide.
The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is dTDP-L-rhamnose. It has the role of human metabolite. It is a conjugate acid of dTDP-L-rhamnose(2-). It is also related to or classified as dTDP-rhamnose .
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=N3)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as position N1 of FMNH2. It is a conjugate base of a FMNH2(2-) and a FMNH2.
The molecule <smiles>CC1=C(C=CC(=C1)Cl)O[C@@H](C)C(=O)O</smiles> is the (S)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop. It is a conjugate acid of a (S)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (R)-mecoprop.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O</smiles> is an aldono-1,5-lactone obtained from D-gluconic acid. It has a role as an animal metabolite and a mouse metabolite. It is a gluconolactone and an aldono-1,5-lactone. It derives from a D-gluconic acid.
The molecule <smiles>CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O</smiles> is A hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucocleomin(1-). It is also related to or classified as hydroxy-alkylglucosinolic acid.
The molecule <smiles>[C@@H]1(N2C(NC(C(=C2)C)=O)=O)O[C@@H]([C@H](C1)O)COP(OP(O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(=O)O)(=O)O</smiles> is the alpha-anomer of dTDP-L-rhamnose. It has the role of plant metabolite. It is also related to or classified as dTDP-L-rhamnose .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9S,10R)-9-[[cyclopropylmethyl(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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=C1CC1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a diastereoisometic mixture containing (2S,4R)- and (2S,4S)-hypoglycin B. A metabolite of hypoglycin A found in unripe ackee fruit. It has a role as a phytotoxin and a plant metabolite. It contains a (2S,4R)-hypoglycin B and a (2S,4S)-hypoglycin B.
The molecule <smiles>CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O</smiles> is an antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system. It has a role as an antiparasitic agent, a DNA synthesis inhibitor, a protein synthesis inhibitor, an antineoplastic agent, an antimicrobial agent, a bacterial metabolite and an anticoronaviral agent. It is a monohydroxypyrrolidine and an organonitrogen heterocyclic antibiotic.
The molecule <smiles>N[C@H](C(O)=O)CCC(=O)N[C@@H](CC=1N=CNC1)C(O)=O</smiles> is A glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of histidine. It has the role of mammalian metabolite. It is a conjugate acid of gamma-Glu-His(1-). It is also related to or classified as glutamyl-L-amino acid.
The molecule <smiles>CCCCC[C@H](C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O</smiles> is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with heptan-2-ol. It has been isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite.
The molecule <smiles>OC(=O)\C=C\C=C\C=C\C=C\CCCCCCCCCCCCCCC</smiles> is tetracosatetraenoic acid n-6. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>O1[C@]2([C@@]3(O)C([C@]([C@@H](OC(=O)C)[C@]4([C@]([C@@H](OC(=O)C)[C@@H]3OC(=O)C)([C@@H](OC(=O)C)C[C@H](O)C4=C)COC(=O)C5=CC=CC=C5)[H])(CC2=O)[H])(C1)C)C</smiles> is Taxinine m. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O</smiles> is an alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration. It has a role as a human metabolite and an Escherichia coli metabolite. It is an alditol 1-phosphate and a hexitol phosphate. It derives from a D-mannitol. It is a conjugate acid of a D-mannitol 1-phosphate(2-).
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CC(=O)C(=O)C3=C(O)C(OC)=C(O)C=C3O)C(O)=O</smiles> is 6-{4-[2,3-dioxo-3-(2,4,6-trihydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C(C)C</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucoputranjivin(1-). It is also related to or classified as alkylglucosinolic acid.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tripeptide composed of L-alanine, L-glutamine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-glutamine and a L-proline.
The molecule <smiles>C1CC(=O)C=C1</smiles> is an enone that is cyclopentanone having a C=C double bond at position 2. It has a role as a Hsp70 inducer. It is an enone and an alicyclic ketone.
The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](C(=O)[O-])N)O)O)O)O</smiles> is a galactosaminate that is the conjugate base of D-galactosaminic acid. It is a conjugate base of a D-galactosaminic acid.
The molecule <smiles>CC1=CC=C(C=C1)N=C=O</smiles> is an isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of toluenes.
The molecule <smiles>CC(C)[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCC(=O)N1</smiles> is a peptide anion that is the conjugate acid of pyroglutamylvaline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a pyroglutamylvaline.
The molecule <smiles>[NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O</smiles> is conjugate base of N(omega)-phospho-L-arginine having anionic carboxy and phosphate groups and protonated amino and guanidino nitrogens. It is also related to or classified as alpha-amino-acid anion, organophosphate oxoanion.
The molecule <smiles>C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H]([C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])OCC2=COC(=C2)C[NH3+]</smiles> is tetraanion of methanofuran arising from deprotonation of all five carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a methanofuran.
The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the tetraanion obtained by the deprotonation of all the phosphate OH groups of eritoran. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C=1C=C2C(=CC1)N(C=C2CC(C(C(C)C)=O)OC(C)=O)C</smiles> is xenocyloin H. Its functional parent is xenocyloin C. It is also related to or classified as xenocyloin . It is also related to or classified as carboxylic ester . It is also related to or classified as methylindole .
The molecule <smiles>[C@H]1(O)C(OCC(OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O</smiles> is A glycosylglycerol derivative that is 1,2-ditetradecanoylglycerol in which the hydroxy hydrogen at position 3 has been replaced by a 6-sulfoquinovopyranosyl residue. It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is tetradecanoic acid. Its functional parent is 6-sulfo-D-quinovose. It is also related to or classified as glycosylglycerol derivative.
The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)[C@@H](C)O)C)C</smiles> is an organic cation that is the conjugate acid of neomethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neomethymycin.
The molecule <smiles>CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C</smiles> is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a plant metabolite, a fungicide and a volatile oil component. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an amino disaccharide consisting of N-acetyl-alpha-D-galactopyranosamine and N-acetyl-beta-D-galactofuranosamine residues joined in sequence by a (1->3) glycosidic linkage. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CC(C)C1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)CC3=CC=CC=C3</smiles> is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by benzyloxymethyl, isopropyl, and benzyl groups, respectively. It derives from a uracil.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=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</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)\\C)C)O)C)C(C)(C)C</smiles> is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is tert-butyl. It has a role as a metabolite and an antineoplastic agent. It is an apratoxin and a member of 1,3-thiazoles.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6S,7S,8R)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\\C)/C=C/[C@@H]2[C@H]([C@]3(CO3)[C@H]([C@@](O2)(C)O)O)O)C)NC(=O)/C=C\\[C@H](C)OC(=O)C</smiles> is a spiro-epoxide with potent cytotoxic activity against human tumour cells. It is isolated from Pseudomonas sp. no.2663. It has a role as an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, a member of pyrans, a secondary alcohol, a monocarboxylic acid amide and a spiro-epoxide.
The molecule <smiles>O=C1O[C@H](C(=O)N([C@H]([C@H](O)CC(O[C@@H]([C@@H]1C)CCCCCCC)=O)CC2=CC=CC=C2)C)C(C)C</smiles> is Hapalosin. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[C@]12(O[C@]3(C[C@]4([C@@]5(CC[C@]6(C[C@@H](O)CC[C@]6(C)[C@]5(CC[C@@]4(C)[C@]3([C@@H]1C)[H])[H])[H])[H])[H])[H])C(C[C@H](CN2)C)OC(=O)C</smiles> is an organic heterohexacyclic compound that is soladulcidine carrying an acetoxy substituent at position 23. It has the role of mouse metabolite. It has the role of rat metabolite.  It is also related to or classified as 3beta-hydroxy steroid .  It is also related to or classified as acetate ester . It is also related to or classified as azaspiro compound, oxaspiro compound, organic heterohexacyclic compound.
The molecule <smiles>C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C1)C=C</smiles> is a pimarane diterpenoid in which the hydrogen at position 3beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a pimarane diterpenoid and a secondary alcohol. It derives from a hydride of a 9beta-pimara-7,15-diene.
The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(C=C4)=O)CC3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H])C</smiles> is 25-hydroxycholest-1,4-dien-3-one. It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])O)O</smiles> is a member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. It has a role as a lipoxygenase inhibitor and a human xenobiotic metabolite. It is a C-nitro compound and a member of catechols. It is a conjugate acid of a 2-hydroxy-4-nitrophenolate.
The molecule <smiles>CC(=O)N/C=C(/CC(=O)O)\\C(=O)O</smiles> is a dicarboxylic acid that is succinic acid substituted by a acetamidomethylidene group at position 2. It is a dicarboxylic acid, a member of acetamides and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of a 2-(acetamidomethylidene)succinate(2-).