mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(C[C@@H](O)C=N1)C(O)=O</smiles> is (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid. It has the role of human metabolite. Its functional parent is (S)-1-pyrroline-5-carboxylic acid. It is a conjugate acid of (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate. It is also related to or classified as 1-pyrroline-3-hydroxy-5-carboxylic acid .
The molecule <smiles>C1(C2=CC=CC=C2O)=CC=CC=C1O</smiles> is A member of the class of hydroxybiphenyls carrying hydroxy groups at positions 2 and 2'. It is also related to or classified as hydroxybiphenyls .
The molecule <smiles>[8He]</smiles> is the radioactive isotope of helium with relative atomic mass 8.03392 and half-life of 119.0 ms. It is also related to or classified as helium atom .
The molecule <smiles>CC1=C(C=CC(=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C)O</smiles> is a member of the class of phenols that is torasemide which carries a hydroxy group at position 4' of the phenyl ring. It is a metabolite of torasemide. It has a role as a drug metabolite and a human xenobiotic metabolite. It is a secondary amino compound, an aminopyridine, a N-sulfonylurea and a member of phenols. It derives from a torasemide.
The molecule <smiles>CCC(=O)NC[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at the 14(S)-position. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 14(S)-HPDHE(1-).
The molecule <smiles>NC(CC1C(=O)NC2=CC=CC=C12)C(O)=O</smiles> is 2-amino-3-(2-oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid. It is also related to or classified as alanine derivative, indolones, oxo monocarboxylic acid.
The molecule <smiles>CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C</smiles> is a vinca alkaloid that is vindoline in which the acetate ester group at position 17 has been hydrolysed to give the corresponding secondary alcohol. It is a vinca alkaloid, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol and a secondary alcohol. It derives from a vindoline. It is a conjugate base of a 17-O-deacetylvindolinium.
The molecule <smiles>CC(=C)C1CCC(=CC1)C([O-])=O</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of perillic acid; principal microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2C=C(C3=NC4=CC=CC=C4C=C3)C(=O)C(=O)O</smiles> is 4-(1-naphthalenyl)-2-oxo-3-(2-quinolinyl)-3-butenoic acid. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid which has been dehydrogenated to introduce a double bond with E configuration between positions 2 and 3 and in which the pro-R hydrogen at position 17 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
The molecule <smiles>OC1=C(O)C2=C(O)C=CC(O)=C2N=C1</smiles> is A hydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3, 4, 5, and 8. It is also related to or classified as tetrol, hydroxyquinoline.
The molecule <smiles>C(C(=O)O)NCP(=O)(O)O</smiles> is a phosphonic acid resulting from the formal oxidative coupling of the methyl group of methylphosphonic acid with the amino group of glycine. It is one of the most commonly used herbicdes worldwide, and the only one to target the enzyme 5-enolpyruvyl-3-shikimate phosphate synthase (EPSPS). It has a role as an agrochemical, an EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor and a herbicide. It is a phosphonic acid and a glycine derivative. It is a conjugate acid of a glyphosate(2-) and a glyphosate(1-).
The molecule <smiles>CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC(C3)C(=C)C)OC</smiles> is an extended flavonoid that is 6,7-dihydro-8H-chromeno[3,2-d][1]benzoxepin-8-one substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 11, a (1E)-3-methylbut-1-en-1-yl group at position 10 and a prop-1-en-2-yl at position 6. It is isolated from the woods of Artocarpus elasticus and shows moderate cytotoxicity against murine leukemia P-388 cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an extended flavonoid and an aromatic ether.
The molecule <smiles>CC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a 17(18)-EpETE in which the epoxy group has (17S,18R)-configuration. It is a conjugate acid of a 17(S),18(R)-EETeTr(1-). It is an enantiomer of a 17(R),18(S)-EETeTr.
The molecule <smiles>C(CC/C=C\C/C=C/CCC(CCCCC)=O)C(=O)[O-]</smiles> is an oxo fatty acid anion that is the conjugate base of 12-oxo-(5Z,8E)-heptadecadienoic acid; major species at pH 7.3. It is also related to or classified as oxo fatty acid anion.
The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(OC)C1</smiles> is the L-enantiomer of 3-methoxyphenylalanine. It is also related to or classified as 3-methoxyphenylalanine . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)/C(=C/C)/C)C2=CO1)C)Cl</smiles> is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbut-2-enoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is an azaphilone, an enone, an organic heterotricyclic compound, a gamma-lactone and an organochlorine compound.
The molecule <smiles>CSCCCCCCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-hexahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a hexahomomethionine zwitterion.
The molecule <smiles>[H]C(=O)[C@H](N)C([O-])=O</smiles> is an L-amino acid anion, being the conjugate base of L-3-oxoalanine. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 3-oxo monocarboxylic acid anion . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3S,9R,10S)-16-(benzenesulfonamido)-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-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@H]1NC(=O)C(=C)NC1=O</smiles> is A 2,5-diketopiperazine where the substituents are methylidene and (S)-isopropyl at positions  3 and 6 respectively. It has the role of metabolite. It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>CCN(CC)C(=S)[S-]</smiles> is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of diethyldithiocarbamic acid. It is a conjugate base of a diethyldithiocarbamic acid.
The molecule <smiles>C(CC/C=C\C/C=C/C=C/C(CCCCC)=O)C(=O)[O-]</smiles> is an oxo fatty acid anion that is the conjugate base of 12-oxo-(5Z,8E,10E)-heptadecatrienoic acid; major species at pH 7.3. It is also related to or classified as oxo fatty acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC(OC)=C3OCOC3=C2)CC4=CC(OC)=C(O)C(=C4)OC)/C=C/C5=CC=CC=C5</smiles> is Hancockiamide E. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>[13N]</smiles> is the radioactive isotope of nitrogen with relative atomic mass 13.0057386. The longest-lived nitrogen radionuclide with half-life of 9.965 min. It is also related to or classified as nitrogen atom .
The molecule <smiles>[NH3+][C@@H](C=O)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of L-3-oxoalanine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl and beta-galactose units connected via sequential (1->2)-, (1->3)- and (1->3)-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A 26-amino acid peptide with formula C129H230N36O29S.  It is a cell permeable inhibitor of NF-kappaB translocation. It has the role of anti-inflammatory agent. It has the role of NF-kappaB inhibitor. It has the role of cardioprotective agent. It is also related to or classified as polypeptide .
The molecule <smiles>C/C(=C\\CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCCC(C)(C)O)/C)/C)/CCCC(C)(C)O</smiles> is a carotenol obtained by formal hydration across the two double bonds at positions 1 and 1' of neurosporene. It is a carotenol, a tertiary alcohol and a diol. It derives from a neurosporene.
The molecule <smiles>C1COCCC1C(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)CC4=CN=CC=C4)C5=CC=CC=C5)CO</smiles> is 1-[(2S,3R)-2-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O(C1=C(O)C(OC)=CC(=C1)C[C@@H]2NC[C@H](CC3=CC=CC=C3)NC2)C</smiles> is Hancockiamide D. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O=C([O-])CC(C(=O)[O-])CC(=O)OC(CC(C)CC(O)CCCCC(O)CC(O)C(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C)C(OC(=O)CC(C(=O)[O-])CC(=O)[O-])C(C)CCCC</smiles> is major species at pH 7.3. Its functional parent is fumonisin B1. It is also related to or classified as tetracarboxylic acid anion.
The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-N-acetyl-D-mannosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosamine(2-).
The molecule <smiles>[H]C(=O)N(C[C@@H]1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A 10-formyltetrahydrofolic acid that has S-configuration at position 6. It is a conjugate acid of (6S)-10-formyltetrahydrofolate(2-). It is also related to or classified as 10-formyltetrahydrofolic acid .
The molecule <smiles>CCCC(C)CCC</smiles> is a branched C8 alkane, comprising heptane with a methyl group attached at C-4. It has been found in Amaranth seeds. It has a role as a plant metabolite.
The molecule <smiles>CC1=CC(=NC(=N1)SCNC(=O)C2=CC=C(C=C2)Cl)C</smiles> is 4-chloro-N-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of cis-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-) .
The molecule <smiles>CCOC(=O)C1=C(N=C(S1)N2C(=O)C(C(=N2)C)N=NC3=CC=CC(=C3)C)C</smiles> is 4-methyl-2-[3-methyl-4-(3-methylphenyl)azo-5-oxo-4H-pyrazol-1-yl]-5-thiazolecarboxylic acid ethyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[O-]C(=O)CCc1ccccc1</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CC2=CC(=C(C=C2C(=O)[C@@H]1C)O)OC</smiles> is a lignan that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, a methoxy group at position 6 and methyl groups at positions 2 and 3 (the 2R,3S-stereoisomer). It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a member of tetralins, a lignan and a member of guaiacols.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C</smiles> is a 3beta-sterol that is 24-methylidenelophenol in which the methyl group at position 4 has been oxidised to the corresponding hydroxymethyl group. It is a 3beta-hydroxy steroid, a 3beta-sterol and a Delta(7)-sterol. It derives from a 24-methylidenelophenol. It derives from a hydride of a stigmastane.
The molecule <smiles>[H]C(=O)N(C[C@H]1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A 10-formyltetrahydrofolic acid that has R-configuration at position 6. It is a conjugate acid of (6R)-10-formyltetrahydrofolate(2-). It is also related to or classified as 10-formyltetrahydrofolic acid .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O</smiles> is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It derives from an alpha-D-Glcp-(1->3)-alpha-D-Galp and a beta-L-Fucp-(1->4)-alpha-D-Galp.
The molecule <smiles>NC(CCCC(O)=O)C(O)=O</smiles> is an alpha-amino acid that is adipic acid bearing a single amino substituent at position 2. An intermediate in the formation of lysine. It has the role of mammalian metabolite. It has the role of Caenorhabditis elegans metabolite. It is a conjugate acid of 2-aminoadipate(2-). It is also related to or classified as dicarboxylic fatty acid, amino dicarboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC(=CC=C4)F)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2R,3R)-1-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN1C=C(N=C1)CC[NH3+]</smiles> is conjugate acid of N(tele)-methylhistamine. It has a role as a human metabolite. It is a conjugate acid of a N(tele)-methylhistamine.
The molecule <smiles>CCC(CC(O)=O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is succinic acid substituted by an ethyl group at position 2. Its functional parent is succinic acid. It is a conjugate acid of 2-ethylsuccinate. It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is an N-(long-chain-fatty-acyl)-L-glutamic acid in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a marine metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>CCSC1=NC(=CC2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-])C(=O)S1</smiles> is 2-(ethylthio)-4-[[5-(2-nitrophenyl)-2-furanyl]methylidene]-5-thiazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2CC3CCCC3)CO)C4=CC=CC=C4</smiles> is [(2S,3R)-1-(cyclopentylmethyl)-6-ethylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C</smiles> is trianion of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate.
The molecule <smiles>CC1CC2=CC=C(C)C(O)=C2C(=O)O1</smiles> is an isochromane that is mellein bearing an additional methyl substituent at position 7. It has the role of insect attractant. It has the role of pheromone. It has the role of animal metabolite. It has the role of Aspergillus metabolite. Its functional parent is mellein. It is also related to or classified as isochromanes.
The molecule <smiles>CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of 14,15-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an EET(1-). It is a conjugate base of a 14,15-EET.
The molecule <smiles>C(C(O)=O)CCCCCCCCCC/C=C\CCC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC=C(C=C1)C#CC2=CC=CC=C2</smiles> is an arylacetylene that is acetylene in which the hydrogens are replaced by phenyl groups. It has a role as a fluorochrome. It is an alkyne and an arylacetylene.
The molecule <smiles>CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=NC=CN=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-2-(hydroxymethyl)-6-[oxo(2-pyrazinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14C([C@@]5(O)C[C@H]6C[C@H](OC(=O)[C@@H](N)C(C)C)C[C@@H](N6C[C@@]5(C4)NC)C)(C)C</smiles> is Citrinadin D. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCSC1=NC2=C(C3=C(S2)C4=CC=CC=C4CC3)C(=O)N1CC=C</smiles> is LSM-33589. It is also related to or classified as organic heterotricyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O</smiles> is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) diphosphate(1). It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a thiamine(1+) diphosphate(1-) and a thiamine(1+) diphosphate(3-).
The molecule <smiles>C(C(O)=O)CCCCC/C=C\CCCCCC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)O)OC(=O)C)O)O</smiles> is an L-threonine derivative in which L-threonine is linked via its nitrogen to C-6 of the non-reducing-end galactose residue of 3-O-acetyl-alpha-D-galacto-hexodialdo-1,5-pyranosyl-(1->3)-N-acetyl-acetamido-2-deoxy-beta-D-galactosamine; an important threonine-containing epitope of the Proteus penneri O-specific polysaccharide. It has a role as an epitope. It is an amino disaccharide and a L-threonine derivative.
The molecule <smiles>O=C1C(=C([O-])C(O)C2OC12)C</smiles> is major species at pH 7.3.  It is also related to or classified as epoxide . It is also related to or classified as arene epoxide.
The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CC5CC5</smiles> is (8R,9R,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)NC(=O)C)O)O)O</smiles> is an amino tetrasaccharide comprising an alpha-sialyl residue, two N-acetyl-beta-D-glucosaminyl residues and an N-acetyl-D-glucosamine residue linked in a (2->6), (1->4) and (1->4) sequence. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C(C(O)=O)CCCCCCCC/C=C\CCC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a member of the class of piperidines that is the benzhydryl ether derivative of 1-methyl-4-hydroxypiperidine. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold. It has a role as a H1-receptor antagonist and a cholinergic antagonist. It is a member of piperidines and a tertiary amine.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO</smiles> is A trisaccharide consisting of D-galactose at the reducing end having an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 3-position. It is also related to or classified as trisaccharide.
The molecule <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is cyclobutyl-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C1(C=2C=NC=CC2)N(C)CCC1COC(=O)CCC(=O)NCC</smiles> is A [1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate that has (2S,3S)-configuration. It is also related to or classified as [1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA.
The molecule <smiles>C(C(O)=O)CCCCCCCCC/C=C\CC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity.