mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(N[C@H](C(=O)O)CCCCN)=O)O)O)O)NC(=O)C)O)O)NC(CN)=O)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O</smiles> is an oligosaccharide derivative that is a undecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 42 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccc(Br)cc1</smiles> is the hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has the role of antimicrobial agent. It has the role of H1-receptor antagonist. It has the role of histamine antagonist. It has the role of muscarinic antagonist.  It is also related to or classified as organobromine compound . It is also related to or classified as hydrochloride.
The molecule <smiles>CC(CNC(N)=O)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-ureidoisobutyric acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]([C@H](NC([C@H]1NC([C@](CC1)(CN)O)=O)=O)C(=O)O)O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of (2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylic acid (tabtoxinine-delta-lactam) with the amino group of L-threonine. Its functional parent is tabtoxinine-delta-lactam. It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as dipeptide .   It is also related to or classified as delta-lactam . It is also related to or classified as piperidones, primary amino compound, L-threonine derivative.
The molecule <smiles>OC(=O)c1[nH]c(C(O)=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12</smiles> is A pyrrole-2,5-dicarboxylic acid having 7-chloroindol-3-yl groups at the 3- and 4-positions. It is a conjugate acid of dichlorochromopyrrolate. It is also related to or classified as chloroindole, pyrroledicarboxylic acid.
The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)N)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 15 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>C\C=C/CCCCCCCCC(O)=O</smiles> is the cis-isomer of 10-dodecenoic acid. It is also related to or classified as 10-dodecenoic acid .
The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)NC(CN)=O)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 7, 14 and 21 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>CCCCCCCC\C=C\CC(O)=O</smiles> is the trans-isomer of 3-dodecenoic acid. It is also related to or classified as 3-dodecenoic acid .
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-). It is also related to or classified as UDP-glycopeptide.
The molecule <smiles>[C@@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]</smiles> is an organic cation that is the conjugate acid of 6-O-methyldeacetylisoipecoside aglycone, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of 6-O-Methyl-N-deacetylisoipecoside aglycon. It is also related to or classified as organic cation.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A D-ribofuranose in which the anomeric centre has beta-configuration. It is also related to or classified as D-ribofuranose .
The molecule <smiles>CC(CNC(N)=O)C(O)=O</smiles> is A ureidocarboxylic acid that is 2-methylpropanoic acid substituted by a carbamoylamino group at position 3. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of 3-ureidoisobutyrate(1-). It is also related to or classified as ureidocarboxylic acid.
The molecule <smiles>[NH3+]CCCC([NH3+])C([O-])=O</smiles> is ornithinium(1+). It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of ornithine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O</smiles> is the anion resulting from the removal of the proton from the carboxylic acid group of 3,3',5-triiodo-L-thyronine. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as iodothyroninate, alpha-amino-acid anion.
The molecule <smiles>[H][C@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A nucleotide-sugar oxoanion that is the dianion of UDP-D-galactofuranose. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C1C[C@]2([C@@](CC[C@@]3([C@@]2(CC[C@@H](C3)O)C)[H])([C@]4([C@]1([C@@]5([C@](C4)(O[C@@]6([C@H]5C)[NH2+]C[C@@H](C)CC6)[H])[H])C)[H])[H])[H]</smiles> is tomatidine(1+). It is a conjugate acid of tomatidine. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>[H]C(C)=CCCCCCCCCC(O)=O</smiles> is A dodecenoic acid having its double bond at position 10. It is also related to or classified as dodecenoic acid.
The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons in total with 7 double bonds. It has the role of metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C(CC=[C@]=C(CCCC(O)=O)[H])CCCCCC\C=C\C</smiles> is the (S)-enantiomer of lamenallenic acid. It is also related to or classified as lamenallenic acid .
The molecule <smiles>CC\C=C\CCCCCCCC(O)=O</smiles> is A 9-dodecenoic acid having trans-configuration. It is also related to or classified as 9-dodecenoic acid .
The molecule <smiles>CC(C)C1CCC2(CC1)CO2</smiles> is A spirocyclic epoxide derived from p-menthane.  It is also related to or classified as epoxide . It is also related to or classified as p-menthane monoterpenoid, spiro compound.
The molecule <smiles>CC\C=C\C(O)=O</smiles> is A pent-3-enoic acid in trans- configuration. It is also related to or classified as pent-2-enoic acid .
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> is UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine. Its functional parent is UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid. It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysinate(3-). It is also related to or classified as UDP-glycopeptide.
The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 34 carbons in total with 2 double bonds. It has the role of metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C[C@@]1(O)C[C@H](O)C2=C(C1)C(O)=C1C(=O)C3=C(C(O)=CC=C3)C(=O)C1=C2O</smiles> is A member of the class of tetracenequinones that is 7,8,9,10-tetrahydrotetracene-5,12-dione carrying hydroxy groups at positions 1, 6, 8S, 10S and 11 and a methyl group at position 8S. It is the aglycone of komodoquinone A which was isolated from the marine bacterium Streptomyces sp. KS3. It has the role of marine metabolite. It has the role of bacterial metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as pentol . It is also related to or classified as diketone . It is also related to or classified as p-quinones, carbopolycyclic compound, tetracenequinones.
The molecule <smiles>[O-]C(=O)CC1=CCC(=O)O1</smiles> is A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O=C([O-])[C@@H]([NH3+])CCCCCCCCSC</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 also related to or classified as hexahomomethionine zwitterion . It is also related to or classified as L-polyhomomethionine zwitterion.
The molecule <smiles>CCCCCCCCC\C=C/C(O)=O</smiles> is the cis isomer of 2-dodecenoic acid. It is also related to or classified as 2-dodecenoic acid .
The molecule <smiles>C1C[C@]2([C@@](CC[C@@]3([C@@]2(CC[C@@H](C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[H])([C@]5([C@]1([C@@]6([C@](C5)(O[C@@]7([C@H]6C)[NH2+]C[C@@H](C)CC7)[H])[H])C)[H])[H])[H]</smiles> is tomatidine 3-O-beta-D-glucopyranoside(1+). Its functional parent is tomatidine. It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>O=C(O)[C@@H](N)CCCCCCCSC</smiles> is an L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms.  It is also related to or classified as pentahomomethionine . It is also related to or classified as L-polyhomomethionine.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as azaspiro compound, oxaspiro compound.
The molecule <smiles>O=C([O-])[C@@H]([NH3+])CCCCCCCSC</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-pentahomomethionine; major species at pH 7.3.  It is also related to or classified as pentahomomethionine zwitterion . It is also related to or classified as L-polyhomomethionine zwitterion.
The molecule <smiles>O=C(O)[C@@H](N)CCCCCCSC</smiles> is an L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms.  It is also related to or classified as tetrahomomethionine . It is also related to or classified as L-polyhomomethionine.
The molecule <smiles>O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C(O)=O)O[C@@H]1COP(O)(O)=O</smiles> is N-(5-phospho-beta-D-ribosyl)anthranilic acid. Its functional parent is anthranilic acid. It is a conjugate acid of N-(5-phosphonato-beta-D-ribosyl)anthranilate. It is also related to or classified as N-glycosyl compound . It is also related to or classified as ribose monophosphate.
The molecule <smiles>O=C([O-])[C@@H]([NH3+])CCCCCCSC</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tetrahomomethionine; major species at pH 7.3.  It is also related to or classified as tetrahomomethionine zwitterion . It is also related to or classified as L-polyhomomethionine zwitterion.
The molecule <smiles>[H]C(CCCCCCCC(O)=O)=CCC</smiles> is A dodecenoic acid having its double bond in the 9-position. It is also related to or classified as dodecenoic acid.
The molecule <smiles>O=C(O)[C@@H](N)CCCCCSC</smiles> is an L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms.  It is also related to or classified as trihomomethionine . It is also related to or classified as L-polyhomomethionine.
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1ncn(C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N</smiles> is hexaanion of 1-(5-phospho-D-ribosyl)-ATP. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O=C([O-])[C@@H]([NH3+])CCCCCSC</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-trihomomethionine; major species at pH 7.3.  It is also related to or classified as trihomomethionine zwitterion . It is also related to or classified as L-polyhomomethionine zwitterion.
The molecule <smiles>O=C(O)[C@@H](N)CCCCSC</smiles> is an L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms.  It is also related to or classified as dihomomethionine . It is also related to or classified as L-polyhomomethionine.
The molecule <smiles>O=C([O-])[C@@H]([NH3+])CCCCSC</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihomomethionine; major species at pH 7.3.  It is also related to or classified as dihomomethionine zwitterion . It is also related to or classified as L-polyhomomethionine zwitterion.
The molecule <smiles>C1C[C@]2([C@@](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)([C@]5([C@]1([C@@]6([C@](C5)([NH+]7C[C@H](CC[C@@]7([C@H]6C)[H])C)[H])[H])C)[H])[H])[H]</smiles> is gamma-chaconine(1+). Its functional parent is solanidine. It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CCC(C)C#N</smiles> is A nitrile formed formally by substitution of a cyano group at C-2 of butane. It is also related to or classified as aliphatic nitrile .
The molecule <smiles>O=C1OC(=O)C2=C1[C@H]3[C@]45O[C@@H](C(=O)CC/C=C/C)C[C@H]3[C@H](CCCCC/C=C/C)C=C4[C@](C2)(C(=O)O5)CC(=O)O</smiles> is CP-263,114. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[n+]1c2cc(N)ccc2cc2ccc(N)cc12</smiles> is the cation obtained from 3,6-diaminoacridine by methylation of the nitrogen at position 10. It is also related to or classified as acridinium ion.
The molecule <smiles>C([C@@H](C#N)C)C</smiles> is A 2-methylbutyronitrile that has S configuration. It is also related to or classified as 2-methylbutanenitrile .
The molecule <smiles>Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1</smiles> is trianion of thiamine(1+) diphosphate arising from deprotonation of the four OH groups of the triphosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as vitamin B1, organophosphate oxoanion.
The molecule <smiles>[H]\C(=N\O)C(C)CC</smiles> is A 2-methylbutanal oxime in which the oxime double bond has Z geometry. It is also related to or classified as 2-methylbutanal oxime .
The molecule <smiles>[O-]C(=O)c1ccc(F)cc1</smiles> is A fluorobenzoate that is the conjugate base of 4-fluorobenzoic acid. It has the role of bacterial xenobiotic metabolite. Its functional parent is benzoate. It is also related to or classified as fluorobenzoate.
The molecule <smiles>C([C@@H](/C(=N\O)/[H])C)C</smiles> is A (Z)-2-methylbutanal oxime that has S configuration at position 2. Its functional parent is (S)-2-methylbutanal. It is also related to or classified as (Z)-2-methylbutanal oxime .
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is dianion of alpha,alpha-trehalose 6-phosphate. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C</smiles> is solanidine. It has the role of toxin. It has the role of plant metabolite. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as solanid-5-en-3-ol . It is also related to or classified as steroid alkaloid fundamental parent.
The molecule <smiles>CC[C@H](C)C(=O)[H]</smiles> is A 2-methylbutanal that has S configuration. It is also related to or classified as 2-methylbutanal .
The molecule <smiles>[H]\C(=N/O)C(C)CC</smiles> is A 2-methylbutanal oxime in which the oxime double bond has E geometry. It is also related to or classified as 2-methylbutanal oxime .
The molecule <smiles>C\C=C/CC(O)=O</smiles> is A pent-3-enoic acid in cis- configuration. It is also related to or classified as pent-3-enoic acid .
The molecule <smiles>C([C@@H](/C(=N/O)/[H])C)C</smiles> is an (E)-2-methylbutanal oxime that has S configuration at position 2. Its functional parent is (S)-2-methylbutanal. It is also related to or classified as (E)-2-methylbutanal oxime .
The molecule <smiles>C(CC=[C@@]=C([H])CCCC(O)=O)CCCCCCCCC</smiles> is the (S)-enantiomer of laballenic acid. It is also related to or classified as laballenic acid .
The molecule <smiles>C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)NCC(=O)O)CCCCCCC</smiles> is A leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which an L-cysteinylglycinyl group is attached at position 6R via a sulfide linkage. It has the role of mouse metabolite. It has the role of xenobiotic metabolite. It has the role of rat metabolite. It is also related to or classified as organic sulfide . It is also related to or classified as leukotriene . It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2</smiles> is A widely used steroidal sapogenin isolated from several plant species and used for synthesizing steroid drugs. It has the role of gout suppressant. It has the role of plant metabolite. It is also related to or classified as sapogenin .
The molecule <smiles>[13C]([13C@@H]([13C@H]([13C@@H]([13C@@H]([13CH2]O)O)O)O)O)(=O)[H]</smiles> is A D-glucose in which the six carbon atoms have been replaced by the (13)C isotope. It has the role of fungal metabolite. It has the role of bacterial metabolite.  It is also related to or classified as D-glucose . It is also related to or classified as (13)C-modified compound.
The molecule <smiles>[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12</smiles> is the 10-methochloride salt of 3,6-diaminoacridine. Note that a mixture of this compound with 3,6-diaminoacridine (proflavine) is known as acriflavine or neutral acriflavine. It has the role of intercalator. It has the role of antibacterial agent. It has the role of antiseptic drug. It has the role of carcinogenic agent. It has the role of histological dye. It is also related to or classified as organic chloride salt.
The molecule <smiles>C\C=C\CC(O)=O</smiles> is A pent-3-enoic acid in trans- configuration. It is also related to or classified as pent-3-enoic acid .
The molecule <smiles>C1(=CC(=O)C2=C(O1)C=C(O)C=C2)C=3C=CC=CC3</smiles> is A hydroxyflavonoid in which the flavone nucleus is substituted at position 7 by a hydroxy group. It is also related to or classified as hydroxyflavonoid.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CCC(C)CO1)O2</smiles> is spirostan. It is also related to or classified as steroid fundamental parent, oxaspiro compound.
The molecule <smiles>O1[C@H](C(=C)C)[C@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC8=C(C7C6C5)[C@H]9[C@H](C[C@@H]9C(O)(C)C)C(C8)=C)C)C)O2</smiles> is Secopenitrem B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@]12CC[C@H](C)C[NH+]1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C</smiles> is A tertiary ammonium ion resulting from the protonation of the tertiary amino group of solanidine. Major microspecies at pH 7.3. It is a conjugate acid of solanidine. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O)([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]</smiles> is A C14 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. It has the role of fungal metabolite. It has the role of bacterial metabolite. Its functional parent is tetradecanoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid, deuterated fatty acid.
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=O)O)[H])(OC1=O)C=C[C@@H]2O)[H])C</smiles> is A gibberellin norketone in which the =O of the keto function in gibberellin A3 is replaced by a =CH2 methylidene group. Its functional parent is gibberellin A3. It is also related to or classified as gibberellin norketone.
The molecule <smiles>CC(CCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)O)O</smiles> is a prostaglandin H that consists of prostaglandin H2 bearing an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins H, a bridged compound, an olefinic compound, an organic peroxide, an oxylipin and a secondary alcohol. It derives from a prostaglandin H2. It is a conjugate acid of a 19-hydroxyprostaglandin H2(1-).
The molecule <smiles>[O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O</smiles> is ATTO 590 para-isomer. It has the role of fluorochrome. It is also related to or classified as ATTO 590.