mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O</smiles> is A purine 2'-deoxyribonucleoside consisting of 2'-deoxyguanosine having a 1-carboxyethyl group attached at the N(2)-position. Its functional parent is 2'-deoxyguanosine. It is also related to or classified as purine 2'-deoxyribonucleoside .
The molecule <smiles>C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a (2R)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 and 2 respectively. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a cholinergic antagonist, a non-narcotic analgesic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of phenothiazines and a tertiary amine. It derives from a hydride of a 10H-phenothiazine.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA.
The molecule <smiles>CCCCCC(C)CC(C)CCC</smiles> is an alkane that is undecane substituted by methyl groups at positions 4 and 6. It has a role as a human metabolite. It derives from a hydride of an undecane.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO</smiles> is N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N</smiles> is an amino sugar that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups. It is an amino sugar and a dideoxyhexose derivative. It derives from an alpha-D-glucose.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (13R)-13-hydroxymyristic 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 a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (13R)-13-hydroxymyristic acid. It is a conjugate acid of an ascr#24(1-).
The molecule <smiles>[H][C@@]12CCC3=C(SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A steroid sulfide consisting of 2,5-dioxo-1-pyrrolidinyl 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoate having a progesterone-4-yl group attached to the sulfur. Its functional parent is progesterone.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-oxo steroid, steroid sulfide.
The molecule <smiles>[C@]1([C@@](C(OC1)=O)([C@@H](CCCCC(C)C)O)[H])(CO)[H]</smiles> is SCB1. It is also related to or classified as primary alcohol . It is also related to or classified as butan-4-olide.
The molecule <smiles>C(C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)O)N)O)CC(=O)O</smiles> is an icosanoid that is leukotriene E4 in which two methylene groups are removed from the carboxyalkyl chain attached to the non-conjugated double bond. It has a role as a metabolite. It is a tricarboxylic acid, a L-cysteine thioether, an icosanoid, a secondary alcohol and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4.
The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> is (6S,7S,8S)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>ClC1=C(OC)C=C(OC)C(=C1CCCCCCCCCCCCCCC)O</smiles> is Hierridin C. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl</smiles> is a C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. It has a role as an epitope, an allergen and a sensitiser. It is a C-nitro compound and a member of monochlorobenzenes.
The molecule <smiles>CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)NC5=O)CO</smiles> is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is a N-glycosyl compound, an indolocarbazole, an organochlorine compound and an organic heterohexacyclic compound.
The molecule <smiles>C([C@@H](C(=O)O)N)[Se](=O)O</smiles> is an alpha-amino acid consisting of L-alanine having a selenino group attached at the 3-position. It is a member of selenocysteines and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N(C)C)O</smiles> is a sphingoid that is sphingosine in which the two amino hydrogens are replaced by amino groups. It has a role as a metabolite and an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is an aminodiol, a sphingoid and a tertiary amino compound. It derives from a sphingosine.
The molecule <smiles>[H][C@@]12CCC3=C(SCCC(=O)NCCCCCC(=O)NCCCCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A steroid acid consisting of 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoic acid having a progesterone-4-yl group attached to the sulfur. Its functional parent is progesterone.    It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as monocarboxylic acid, 20-oxo steroid, steroid acid, steroid sulfide.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCOC1=C(C=C(C=C1)C2=C(C=C(C(=C2O)OC)C3=CC=C(C=C3)O)OC)O)C</smiles> is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', hydroxy groups at positions 2', 3 and 4'' and a prenyloxy group at position 4. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols.
The molecule <smiles>O=C1C=CN2C(=O)C=3NC(=O)NC3N=C2N1</smiles> is A pyrimidopurinone adduct bearing oxo substituents at position 2, 6 and 10. Its functional parent is guanine. It is also related to or classified as oxopurine.
The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N=O</smiles> is a sulfone that is a metabolite of dapsone in which one of the amino groups of dapsone has been oxidized to a nitroso group. It is a sulfone and a nitroso compound. It derives from a dapsone.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CC4)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC/C=C\\C/C=C\\CC(/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 position 14. It is a hydroperoxy fatty acid, a long-chain fatty acid and a docosanoid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 14-HPDHE(1-).
The molecule <smiles>C([C@@H](C(=O)O)NC(=O)CN)C(=O)N</smiles> is a dipeptide formed from glycine and L-asparagine residues. It has a role as a metabolite. It is a tautomer of a Gly-Asn zwitterion.
The molecule <smiles>[H][C@@]12CCC3=C(SCCC(=O)NCCCCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A steroid acid consisting of 6-[(3-thiopropionyl)amino]hexanoic acid having a progesterone-4-yl group attached to the sulfur. Its functional parent is progesterone.    It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as monocarboxylic acid, 20-oxo steroid, steroid acid, steroid sulfide.
The molecule <smiles>CN1C(=NN(C1=O)C(=O)NS(=O)(=O)C2=CC=CC=C2OC(F)(F)F)OC</smiles> is an N-sulfonylurea that is 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-carboxamide in which the carboxamide nitrogen has undergone formal condensation with the sulfonic acid group of 2-(trifluoromethoxy)benzenesulfonic acid. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, flucarbazone-sodium) to control grass weeds in cereal crops. It has a role as an agrochemical, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a herbicide. It is a N-sulfonylurea, a member of triazoles, an aromatic ether and an organofluorine compound. It is a conjugate acid of a flucarbazone(1-).
The molecule <smiles>CCN(C[C@H]1[C@@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> is N-ethyl-N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-34:3 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine O-34:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gamma-linolenic acid.
The molecule <smiles>[H][C@]12C[C@H](O)[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4</smiles> is A monocarboxylic acid anion that is the conjugate base of ent-7alpha-hydroxykaur-16-en-19-oic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CNCCC1=CNC2=C1C=C(C=C2)O</smiles> is a member of the class of tryptamines that is serotonin in which one of the hydrogens attached to the primary amino group is replaced by a methyl group. It has a role as a plant metabolite and a human metabolite. It is a member of phenols and a member of tryptamines. It derives from a serotonin.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having a beta-D-galactosyl residue attached at the 6-position. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)SCCC(O)=O</smiles> is A steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 7alpha-position. Its functional parent is progesterone.    It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as monocarboxylic acid, 20-oxo steroid, steroid acid, steroid sulfide.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O</smiles> is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol B 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol B 3-O-beta-glucuronide.
The molecule <smiles>CN1C2=[N+]([C@H](CS2)C2=CN=C(Cl)S2)C([O-])=C(C1=O)C1=CC=CC=C1</smiles> is an iminium betaine that is 2,3,7,8-tetrahydro[1,3]thiazolo[3,2-a]pyrimidin-4-ium substituted by a 2-chloro-1,3-thiazol-5-yl, oxidanidyl, phenyl, oxo, and methyl groups at positions 3R, 5, 6, 7 and 8, respectively. It is a mesoionic insecticide developed by BASF. It is also related to or classified as benzenes, organochlorine insecticide, iminium betaine, 1,3-thiazoles, thiazolopyrimidine.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C2=CC(=[N+](C=C2)CCO)/C=C(\\C)/C=C/C=C(\\C)/C=C/C3=C(CCCC3(C)C)C)/C</smiles> is a pyridinium ion obtained by formal condensation between two molecules of retinol and one the amino group of ethanolamine. A major constituent of retinal pigment epithelium lipofuscin It is a retinoid and a pyridinium ion.
The molecule <smiles>C1CNC(=N[C@H]1[C@@H](C(=O)O)N)N</smiles> is an L-alpha-amino acid obtained by enzyme-mediated intramolecular cyclisation of L-arginine. It has a role as a metabolite. It is a member of guanidines, a member of pyrimidines, a L-arginine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a (2S,3R)-capreomycidine(1+).
The molecule <smiles>C(=C/O)\\C(=C/C(=O)C(=O)O)\\C(=O)O</smiles> is a carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 4-position and the aldehyde functijon at the 6-position. It is a conjugate acid of a 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-).
The molecule <smiles>[H][C@@]12CCC3=C(SCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 4-position. Its functional parent is progesterone.    It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as monocarboxylic acid, 20-oxo steroid, steroid acid, steroid sulfide.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)C(=O)O)O)O)C(=O)O)O)O</smiles> is a member of glucuronic acids and a glycosylglucose. It derives from a D-glucuronic acid. It is a conjugate acid of a 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-).
The molecule <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)(O)O</smiles> is A leukotriene that is 10,11-dihydroleukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. Its functional parent is leukotriene B4. It is a conjugate acid of 10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as hydroxy polyunsaturated fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (13Z)-docosenoyl respectively. It derives from an icosanoic acid and an erucic acid.
The molecule <smiles>C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=CC(=C(C=C2)O)NC=O)O</smiles> is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema). It has a role as a bronchodilator agent, an anti-asthmatic drug and a beta-adrenergic agonist. It is a conjugate base of an arformoterol(1+). It is an enantiomer of a (S,S)-formoterol.
The molecule <smiles>OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O</smiles> is A D-sorbofuranose with an alpha-configuration at the anomeric center. It is also related to or classified as D-sorbofuranose .
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(OC)=C3C(OC(=C(OC)C3=O)C4=CC=C(OC)C=C4)=CC2OC)C</smiles> is 6-Hydroxykaempferol 3,5,7,4'-tetramethyl ether 6-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]</smiles> is a dithiocarbamate salt that is the iron(III) salt of dimethyldithiocarbamic acid. Formerly used as a fungicide. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an iron coordination entity. It contains an iron(3+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@H]3[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H]1O</smiles> is A trimeric glycoside phosphate comprising three beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate repeating units that are joined to each other by phosphodiester linkages. Its functional parent is ribitol. It is also related to or classified as glycoside phosphate.
The molecule <smiles>CCCC\C=C\O\C=C\C=C/CCCCCCCC([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>C1C2=CC(=O)OC2=CC(O1)O</smiles> is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 4 an 6 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. Also known as neopatulin, it is a mycotoxic substance produced by Aspergillus and Penicillium species. It has a role as a mycotoxin, an antibacterial agent and a Penicillium metabolite. It is a gamma-lactone, a furopyran and a lactol.
The molecule <smiles>[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\NC(N)=O</smiles> is A derivative of viomycin having a phospho group attached to the side-chain OH group of one of the serine residues. Its functional parent is viomycin. It is also related to or classified as O-phospho peptide.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7-oxolithocholate.
The molecule <smiles>CC1=C(C(=O)OC1)CO</smiles> is a butenolide that is furan-2(5H)-one substituted by a hydroxymethyl group at position 3 and a methyl group at position 4. Isolated from an edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a butenolide and a primary alcohol.
The molecule <smiles>C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1C3=CC(=C(C(=O)O3)C=O)OC</smiles> is a solanapyrone, a pyrancarbaldehyde and a member of octahydronaphthalenes. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor.
The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A polysaccharide derivative consisting of fourteen alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages. It is also related to or classified as polysaccharide derivative.
The molecule <smiles>CC1(CC/C(=C\\C2=CC=C(C=C2)Cl)/C1(CN3C=NC=N3)O)C</smiles> is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of cyclopentanols, a tertiary alcohol and an olefinic compound.
The molecule <smiles>N=[N+]=[N-]</smiles> is hydrogen azide. It is a conjugate acid of azide anion. It is also related to or classified as nitrogen hydride.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-(1<->1')-N-acylhexadecasphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a marine metabolite. It derives from a docosanoic acid.
The molecule <smiles>CCCCCCCCC#CCCCCCCCC(=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 alkynic fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-octadecynoic acid. It derives from a stearolic acid.
The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n  where n = 5). It is also related to or classified as amino pentasaccharide, [8)-alpha-Neu5Pr-(2->]n.