mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It derives from an alpha-D-glucose.
The molecule <smiles>CCCCSP(=O)(SCCCC)SCCCC</smiles> is tribufos. It has the role of defoliant. It is also related to or classified as organic thiophosphate.
The molecule <smiles>CCOC1=C(C=CC(=C1)C=O)OC(=O)C(C)C</smiles> is a member of the class of benzaldehydes that is benzaldehyde substituted by an ethoxy group at position 3 and by a (2-methylpropanoyl)oxy group at position 4. It has a role as a flavouring agent. It is an aromatic ether, a member of benzaldehydes and a carboxylic ester.
The molecule <smiles>N[C@@H](CCC(O)=O)CC(O)=O</smiles> is an optically active form of 3-aminoadipic acid having (S)-configuration. It is also related to or classified as 3-aminoadipic acid .
The molecule <smiles>CC(/C=C/C1CCC2=C(O1)C=C(C(=C2C=O)O)CC=C(C)C)O</smiles> is a chromenol that is 3,4-dihydro-2H-chromene substituted by a hydroxy group at position 6, a 3-hydroxybut-1-en-1-yl at position 2, a formyl group at position 5 and a prenyl group at position 7. Isolated from Chaetomium globosum, it exhibits radical scavenging and cytotoxic activity towards several tumour cell lines. It has a role as a radical scavenger and a Chaetomium metabolite. It is a chromenol and an aldehyde.
The molecule <smiles>CS(=O)(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> is glucocheirolin. Its functional parent is propylglucosinolate. It is also related to or classified as sulfone .
The molecule <smiles>C1C=C[C@H]([C@H]2C1=NC3=C(C=CC=C3N2)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid.
The molecule <smiles>O=C1C=C2[C@@]3(OC[C@@]([C@H]1O3)(OC(=O)C)C)CC[C@]4([C@@]2(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C</smiles> is Asperindole B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(CCCCCCCC)CCCCC(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CCCCN)=O)CCCCN)=O)CCCCN)=O)CO)CSCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)=O</smiles> is A triacyl lipopeptide that is N-palmitoyl-Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It has the role of antineoplastic agent. It has the role of neuroprotective agent. It has the role of Toll-like receptor 2 agonist. It is also related to or classified as lipopeptide antibiotic, pentapeptide, triacyl lipopeptide.
The molecule <smiles>C[C@H]1C[C@H]2C[C@H]([C@@]([C@@H]3[C@@H]2[C@@H]4[C@@H]1CC[C@]([C@H]4CC3)(C)NC=O)(C)[N+]#[C-])C</smiles> is a tetracyclic diterpenoid that is hexadecahydropyrene substituted by isocyano group at position 8, methyl groups at positions 1, 4, 7 and 8 and a formamido group at position 1. Isolated from the tropical marine sponge Cymbastela hooperi, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a tetracyclic diterpenoid, an isocyanide and a member of formamides.
The molecule <smiles>C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo and phenolic hydroxy groups of flavianic acid. It is an organosulfonate oxoanion and a phenolate anion. It is a conjugate base of a flavianic acid.
The molecule <smiles>C(CCC(=O)O)CC(CCS)S</smiles> is a thio-fatty acid that is reduced form of lipoic acid. A potent antioxidant shown to directly destroy superoxide, hydroperoxy and hydroxyl radicals; also has neuroprotective and anti-tumour effects. It has a role as a neuroprotective agent, an antioxidant and a human metabolite. It derives from an octanoic acid. It is a conjugate acid of a dihydrolipoate.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (-)-taxifolin substituted by a beta-D-xylopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-xyloside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (-)-taxifolin and a beta-D-xylose.
The molecule <smiles>CC(=O)N[C@@H](CCSC)C(=O)[O-]</smiles> is an L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine, obtained by deprotonation of the carboxy group. It is a conjugate base of a N-acetyl-L-methionine. It is an enantiomer of a N-acetyl-D-methionine(1-).
The molecule <smiles>CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO</smiles> is (2R,3R)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C3=CC=CC4=C3C(=CC(=C4N)S(=O)(=O)[O-])C2=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of lissamine flavine FF. It is a conjugate base of a lissamine flavine FF free acid.
The molecule <smiles>CNC(=O)OC1=CC=CC(=C1)N=CN(C)C</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a N'-(3-hydroxyphenyl)-N,N-dimethylformamidine.
The molecule <smiles>OC([C@@H](N)CSC(=O)CCCCCCC)=O</smiles> is an L-cysteine derivative obtained by formal condensation of the carboxy group of octanoic acid with the side-chain thiol group of L-cysteine. Its functional parent is octanoic acid. It is also related to or classified as thioester . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-cysteine derivative.
The molecule <smiles>C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O</smiles> is an amino disaccharide that consists of muramic acid having an N-acetyl-beta-D-glucosaminyl residue attached at position 4. Its functional parent is 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose. It is also related to or classified as amino disaccharide.
The molecule <smiles>CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C=CC)C(=O)CN3CCOCC3</smiles> is LSM-40888. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is a beta-D-glucoside and a glycosylxylose.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-6-O-sulfo-beta-D-glucosamine having an N-acetyl-beta-D-glucosaminyl residue attached at position 4. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>CCCCCC1=CC(=C(C(=C1C(=O)O)[O-])[C@@H]2C=C(CC[C@H]2C(=C)C)C)O</smiles> is a dihydroxybenzoate that is the conjugate base of cannabidiolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabidiolic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC</smiles> is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of decan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from a decan-1-ol.
The molecule <smiles>CCP(=O)(O)OCC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a C-nitro compound that is ethylphosphonic acid esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is a C-nitro compound and a phosphonic ester.
The molecule <smiles>CC(C)(C)C(=O)O</smiles> is a branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a short-chain fatty acid. It is a conjugate acid of a pivalate.
The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)CC3=CC=NC=C3)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(1-oxo-2-pyridin-4-ylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite and a cofactor. It derives from a propionate. It is a conjugate base of a pyruvic acid.
The molecule <smiles>N(CCCCC[NH3+])C(=O)C</smiles> is an ammonium ion resulting from the protonation of the primary amino group of N-acetylcadaverine. The major microspecies at pH 7.3. Its functional parent is cadaverine(2+). It is a conjugate acid of N-acetylcadaverine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-16-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-16-hydroxyhexadec-2-enoic acid. It is a conjugate acid of an oscr#27(1-).
The molecule <smiles>[C@@H](CC)(N)C(=O)NCC(=O)O</smiles> is A dipeptide resulting from the formal condensation of the carboxy group of L-alpha-aminobutyric acid [(2S)-2-aminobutanoic acid] with the amino group of glycine. Its functional parent is L-alpha-aminobutyric acid. It is also related to or classified as secondary carboxamide .  It is also related to or classified as carboxylic acid . It is also related to or classified as dipeptide . It is also related to or classified as glycine derivative, primary amino compound.
The molecule <smiles>C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O)C(O)=O</smiles> is the pyranose form of muramic acid. Its functional parent is 2-amino-2-deoxy-D-glucopyranose. It is also related to or classified as muramic acid .
The molecule <smiles>[H+].[C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O</smiles> is an altrarate(1-). It has a role as a bacterial metabolite. It is a conjugate base of a L-altraric acid. It is a conjugate acid of a L-altrarate(2-). It is an enantiomer of a D-altrarate(1-).
The molecule <smiles>C[NH+]1CCO[C@H](C2=CC=CC=C2C1)C3=CC=CC=C3</smiles> is an organic cation resulting from the protonation of the tertiary amino group of (R)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nefopam. It is an enantiomer of a (S)-nefopam(1+).
The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCC(=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 a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11-oxo-ETE. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA, an oxo-fatty acyl-CoA and an enone. It derives from an 11-oxo-ETE. It is a conjugate acid of an 11-oxo-ETE-CoA(4-).
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-]</smiles> is the dianion of Alexa Fluor 488 meta-isomer. It has a role as a fluorochrome. It is a xanthene dye and an organosulfonate oxoanion.
The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c1ccccc1</smiles> is an atropine with a 2R-configuration. Its functional parent is (R)-tropic acid. It is also related to or classified as tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate .
The molecule <smiles>C/C=C(/CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C)C)C(=O)S)\\C(C)C</smiles> is a steroid saponin that is 4-methylstigmasta-7,24(28)-diene-21-thioic S-acid attached to an alpha-L-quinovopyranosyloxy group at position 3 (the 3beta,4alpha,5alpha,24Z stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a deoxyglucose derivative, a monosaccharide derivative, a monothiocarboxylic acid, a steroid acid and a steroid saponin.
The molecule <smiles>N[C@H](C(O)=O)CCC(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2</smiles> is A glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of tryptophan. It is a conjugate acid of gamma-Glu-Trp(1-). It is also related to or classified as glutamyl-L-amino acid.
The molecule <smiles>C1(=NC(=C(S1)CCOP(OP(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC=4C3=NC=NC4N)O)O)(=O)O)(=O)O)C)C(O)=O</smiles> is an 1,3-thiazolemonocarboxylic acid that is ADP in which one of the diphosphate hydrogens has been replaced by a 2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethyl group. Its functional parent is ADP. It is a conjugate acid of ADP-5-ethyl-4-methylthiazole-2-carboxylate(3-). It is also related to or classified as 1,3-thiazolemonocarboxylic acid.
The molecule <smiles>COC1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)NC3=CC=C(C=C3)Br</smiles> is an aromatic ketone that is propiophenone substituted at position 3 by (4-bromophenyl)amino and 4-methoxyphenyl groups respectively. It is an organobromine compound, a secondary amino compound, an aromatic ether and an aromatic ketone.
The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)[O-])N</smiles> is an aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and an aromatic amino-acid anion. It is a conjugate base of a phenylalanine.
The molecule <smiles>CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCC(=O)[O-]</smiles> is an oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid. The major species at pH 7.3. It is a conjugate base of a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid.
The molecule <smiles>[C@@H](CC)([NH3+])C(=O)NCC(=O)[O-]</smiles> is A zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of N-[(2S)-2-aminobutanoyl]glycine. The major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CCCCCCCCCCCCCC(C)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</smiles> is a 3-methyl fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylpalmitoyl-CoA; major species at pH 7.3. It is a 3-methyl fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-methylpalmitoyl-CoA.
The molecule <smiles>COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-]</smiles> is an anthocyanidin chloride that has peonidin as the cationic component. It has a role as a metabolite, an antineoplastic agent, an apoptosis inducer and an antioxidant. It contains a peonidin.
The molecule <smiles>C[C@H](O)C#CC#CC#CC#CCCCCCCCC(O)=O</smiles> is A straight-chain, C18 polyunsaturated fatty acid having four conjugated C#C bonds at positions 9, 11, 13 and 15 as well as an (S)-hydroxy group at position 17. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of antimalarial.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, acetylenic fatty acid, straight-chain fatty acid, tetrayne.
The molecule <smiles>C(=O)([O-])[C@@H]1[N+](CCC1)(C)C</smiles> is an amino acid betaine that is D-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. Its functional parent is D-prolinium. It is also related to or classified as amino-acid betaine.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)O</smiles> is a pentahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3', 4' and 5'. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase and lipase. It has a role as an EC 3.2.1.1 (alpha-amylase) inhibitor and a plant metabolite. It derives from a hydride of a (2S)-flavan.
The molecule <smiles>C1=CC=C(C(=C1)/C=C\\C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-(beta-D-glucosyl)oxy-cis-cinnamic acid; major species ar pH 7.3. It is a conjugate base of a 2-(beta-D-glucosyloxy)-cis-cinnamic acid.
The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CCSC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-methionine. Its functional parent is L-methionine. Its functional parent is L-asparagine. It is also related to or classified as dipeptide .
The molecule <smiles>O[C@@H]1C[C@]2([C@]3([C@@]([C@@]4(C(CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]</smiles> is 16-alpha-hydroxyandrosterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1=CC2=C(C=C1Cl)NC=C2C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 6 on the indole ring has been replaced by a chlorine. It is a non-proteinogenic L-alpha-amino acid, a L-tryptophan derivative and an organochlorine compound. It is a tautomer of a 6-chloro-L-tryptophan zwitterion.
The molecule <smiles>[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is DY-700. It has the role of fluorochrome. It is also related to or classified as oxonium betaine.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]1O)C)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is alpha-L-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-fucopyranoside. Its functional parent is alpha-L-fucose. Its functional parent is alpha-L-galactose. It is also related to or classified as glycoside . It is also related to or classified as glycosylgalactose.
The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC(C)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-leucine. Its functional parent is L-leucine. Its functional parent is L-asparagine. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A 16-hydroxyprednisolone in which the hydroxy group at position 16 adopts alpha-configuration. It is a metabolite of budesonide found in human urine and plasma. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It is also related to or classified as 16-hydroxyprednisolone .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as linoleoyl. It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/18:2). It derives from a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C</smiles> is an organosulfonate oxoanion obtained by selective deprotonation of the sulfonic acid groups of DY-732. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)[C@H](CC)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-isoleucine. Its functional parent is L-isoleucine. Its functional parent is L-asparagine. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide . It is also related to or classified as carboxylic acid . It is also related to or classified as dipeptide . It is also related to or classified as primary amino compound.
The molecule <smiles>OC[C@]1(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the tetraanion of beta-D-fructofuranose 2,6-bisphosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O</smiles> is a C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics. It has a role as a plant metabolite, a human metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid, a straight-chain saturated fatty acid and a saturated fatty acid. It is a conjugate acid of an octadecanoate. It derives from a hydride of an octadecane.
The molecule <smiles>[NH3+][C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is zwitterionic form of N(6)-[(indol-3-yl)acetyl]-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as N(6)-acyl-L-lysine zwitterion .
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A  sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadecanoyl. A constituent of natural ganglioside GM2. It has the role of antigen. It is a conjugate acid of ganglioside GM2 (18:0) (1-). It is also related to or classified as N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine, sialotriaosylceramide.