mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. Its functional parent is [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It is a conjugate acid of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@H]3[C@]1(C[C@@H](O[C@@H]3CC[C@@]2(CO)O)C4=CC(=O)OC4)C)COC(=O)C)OC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, an organic heterotricyclic compound, a diol and an acetate ester.
The molecule <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](OC)CC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O</smiles> is Amphiepicoccin E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a nonaprenyl group. It is a dihydroxybenzoic acid and a member of catechols. It is a conjugate acid of a 3-nonaprenyl-4,5-dihydroxybenzoate.
The molecule <smiles>COc1cccc2c1oc1c(OC)c(OC)c(O)cc21</smiles> is 2-Hydroxy-3,4,6-trimethoxydibenzofuran. It has the role of metabolite. It is also related to or classified as dibenzofurans.
The molecule <smiles>CC(C)(C)NC[C@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12</smiles> is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is also related to or classified as triol, aromatic ether, secondary amino compound.
The molecule <smiles>CC1=C(O)C[C@@H](CC(O)=O)C1(C)C</smiles> is A 5-hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxy-2,2,3-trimethylcyclopent-3-enyl group (the S-enantiomer). Its functional parent is acetic acid. It is a conjugate acid of [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate. It is also related to or classified as enol . It is also related to or classified as 5-hydroxy monocarboxylic acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide).
The molecule <smiles>C(CN)[C@@H]([C@@H](C(=O)O)N)O</smiles> is an L-ornithine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is a L-ornithine derivative and a non-proteinogenic alpha-amino acid. It is a conjugate base of a (3S)-3-hydroxy-L-ornithine(1+).
The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c2o1</smiles> is A  flavone C-glycoside that is acacetin substituted by an alpha-rhamnosyl-(1->2)-beta-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Fortunella japonica and Fortunella margarita. It has the role of plant metabolite. Its functional parent is 5,7-dihydroxy-4'-methoxyflavone. It is also related to or classified as monomethoxyflavone . It is also related to or classified as dihydroxyflavone, disaccharide derivative, flavone C-glycoside.
The molecule <smiles>CC(C)(C)NC[C@@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12</smiles> is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It is also related to or classified as triol, aromatic ether, secondary amino compound.
The molecule <smiles>O(C1=CC(O)=C(O)C=C1)C</smiles> is 4-methoxybenzene-1,2-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A disaccharide phosphate that is diacetylchitobiose substituted at position 6' by a phospho group. Its functional parent is alpha-D-GlcpNAc-(1->4)-D-GlcpNAc. Its functional parent is beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of diacetylchitobiose-6'-phosphate(2-). It is also related to or classified as glucosamine oligosaccharide, disaccharide phosphate.
The molecule <smiles>C[C@H](C[C@H](C)O)/C=C(\\C)/C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=C(NC2=CC=CC=C21)Br)C(=O)N[C@H](CC(=O)OC)C3=CC=C(C=C3)O</smiles> is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound, a member of phenols and a methyl ester.
The molecule <smiles>[O-][As]([O-])[O-]</smiles> is an arsenite ion resulting from the removal of all three protons from the hydroxy groups of arsenous acid. It is an arsenite ion and a trivalent inorganic anion. It is a conjugate base of an arsenite(2-).
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC)O)O</smiles> is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trioleoyl 2-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a trioleoyl 2-monolysocardiolipin.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)C\C=C\C(C)(C)O</smiles> is cycloart-23-ene-3beta,25-diol. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O</smiles> is A thirty-two membered mycolic acid consisting of 3-hydroxystearic acid having a tetradecyl group at the 2-position.  It is also related to or classified as 3-hydroxy fatty acid . It is also related to or classified as mycolic acid.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(OC[C@@H](C(O)=O)N)(=O)O)(C)C)O)=O)CS</smiles> is A serine derivative in which L-serine is substituted on oxygen by a pantetheine 4'-phosphate group. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-serine derivative.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is an anthocyanin cation that is malvidin carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a biological pigment and a metabolite. It is an anthocyanin cation and a beta-D-glucoside. It derives from a malvidin.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O</smiles> is a disaccharide that is D-mannitol in which the hydroxy group at position 2 has been converted into its alpha-D-galactopyranoside It derives from a D-mannitol.
The molecule <smiles>OC(=O)C[C@@H]1NC(=O)NC1=O</smiles> is an imidazolidine-2,4-dione having a carboxymethyl group at the 5-position. Its functional parent is hydantoin. It is a conjugate acid of L-5-carboxylatomethylhydantoin(1-). It is also related to or classified as imidazolidine-2,4-dione.
The molecule <smiles>CC[C@H]1[C@H]([C@@H](C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)/C=C/C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O</smiles> is a concanamycin in which the lactone ring contains 4 double bonds and is substituted by 4 methyl groups, 2 hydroxy groups, 2 methoxy groups and an ethyl group. It has a role as an antifungal agent, a metabolite and an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is a concanamycin and a carbamate ester.
The molecule <smiles>[H][C@]1(CC[C@]2(C)[C@]([H])(CC[C@]3([H])[C@@]4([H])[C@@H]([C@@H](O)C[C@]4(C)CC[C@@]23C)C(C)=C)[C@@]1(C)CCC(O)=O)C(C)=C</smiles> is lippiolic acid. It has the role of metabolite. It is also related to or classified as steroid acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])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]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[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(O)=O)[C@H](O)[C@H](O)CO</smiles> is A sialoheptaosylceramide where the sialoheptaosyl portion contains three sialic acid residues. It is a conjugate acid of alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(3-). It is also related to or classified as alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer .
The molecule <smiles>CC1=C(O)C[C@@H](CC([O-])=O)C1(C)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C1CNC[C@@H]([NH2+]1)C(=O)[O-]</smiles> is zwitterionic form of (R)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of a (R)-piperazine-2-carboxylate. It is a tautomer of a (R)-piperazine-2-carboxylic acid.
The molecule <smiles>CC1(CC(C(=O)O1)COS(=O)(=O)C)C</smiles> is a butan-4-olide having a mesyloxymethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester.
The molecule <smiles>OC1=C(CN(CC2=CC=CC=C2)C1=O)C(OCC)=O</smiles> is Ethyl 1-benzyl-3-hydroxy- 2-oxo[5H]pyrrole-4-carboxylate. It is also related to or classified as pyrroline . It is also related to or classified as carboxylic acid .
The molecule <smiles>[H][C@]1(CC[C@]2(C)[C@]([H])(CC[C@]3([H])[C@@]4([H])[C@@H](OC(=O)C[C@]4(C)CC[C@@]23C)C(C)=C)[C@@]1(C)CCC(O)=O)C(C)=C</smiles> is lippiolidolic acid. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>CC[C@@H](C([O-])=O)C(=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 an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-ethylmalonyl-CoA. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-) . It is also related to or classified as carboxylic acid anion . It is also related to or classified as omega-carboxyacyl-CoA(5-) .
The molecule <smiles>FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1</smiles> is 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection. It has the role of antiviral drug. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound .   It is also related to or classified as acetylenic compound . It is also related to or classified as benzoxazine, cyclopropanes.
The molecule <smiles>CC1(C)C2CC(=O)C1(C)C(=O)C2</smiles> is A diketone that is bornane bearing two oxo substituents at positions 2 and 6. It is also related to or classified as diketone .
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)O</smiles> is the cis-isomer of 10-heptadecenoic acid. It has a role as a plant metabolite. It is a conjugate acid of a (10Z)-heptadecenoate.
The molecule <smiles>CC(CCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is undecanoic acid in which the 10-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a medium-chain fatty acid.
The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 38:1 obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is henicosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as sphingomyelin 38:1 .
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4([H])C(C)(C)[C@@]5(O)CC[C@]34CO5)[C@]1(C)CC[C@@]1(C)CC(=O)O[C@@H](C(C)=C)[C@]21[H]</smiles> is lippiolide. It has the role of metabolite. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC[C@@H](C(O)=O)C(=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 an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (2S)-ethylmalonic acid. Its functional parent is ethylmalonic acid. It is a conjugate acid of (S)-ethylmalonyl-CoA(5-). It is also related to or classified as omega-carboxyacyl-CoA .
The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is tetracosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as sphingomyelin 41:1 .
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)OCC(O)CO)O[C@H]1O[C@@H]1[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O</smiles> is A polyprenyl phospho oligosaccharide where 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of 6-O-(1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate(3-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>[O-]C(=O)c1ccc(cc1)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of terephthalic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)[O-])O)C4=CC=C(C=C4)O)O)O)O</smiles> is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-xyloside; major species at pH 7.3. It is a conjugate base of a kaempferol 3-O-beta-D-xyloside.
The molecule <smiles>CCCCCC(/C=C/C=C\\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)O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA.
The molecule <smiles>C([C@@H](N)[C@@H](O)C=1C=CC=CC1)(=O)O</smiles> is A L-phenylalanine derivative carrying a hydroxy substituent at position 3. It has the role of metabolite. It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>COc1cc2C(=O)c3c(C)ccnc3-c2cc1O</smiles> is 8-Hydroxy-7-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O.[Cl-].[Cl-].CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC</smiles> is A hydrate that is the monohydrate form of metoclopramide dihydrochloride. It has the role of dopaminergic antagonist. It has the role of antiemetic. It has the role of gastrointestinal drug. It is also related to or classified as hydrate, hydrochloride.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as stearoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine.
The molecule <smiles>C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O.[Fe]</smiles> is an Fe(III)-complexed hydroxamate siderophore consisting of norcardamine (desferrioxamine E) complexed to iron(III). It has a role as a bacterial metabolite. It contains an iron(3+) and a desferrioxamine E(3-).
The molecule <smiles>N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O</smiles> is the 4-phospho derivative of L-aspartic acid. It has the role of Escherichia coli metabolite. It is a conjugate acid of 4-phospho-L-aspartate. It is a conjugate acid of 4-phosphonato-L-aspartic acid(2-). It is also related to or classified as aminoacyl phosphate, non-proteinogenic L-alpha-amino acid, L-aspartic acid derivative.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)O)O)OC)O)C</smiles> is a member of the class of dibenzofurans that is candidusin A substituted by a prenyl group at position 3 of the phenyl ring substituent. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ether, a member of catechols and a member of dibenzofurans. It derives from a candidusin A.
The molecule <smiles>CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12</smiles> is 4-(3-methylbut-2-enyl)-L-tryptophan. It is also related to or classified as L-tryptophan derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O</smiles> is bromophene. It has the role of metabolite.  It is also related to or classified as organobromine compound . It is also related to or classified as biphenyls.
The molecule <smiles>Nc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion which results from the removal of a proton from each of the carboxylic acid groups of N-(4-aminobenzoyl)-L-glutamic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@H]1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a lignan, an oxacycle, an aromatic ether, a benzoate ester and an organic heteropentacyclic compound.
The molecule <smiles>C[N+](C)(C)CCOS(=O)(=O)O</smiles> is a quaternary ammonium ion and a member of choline sulfates. It is a conjugate acid of a choline sulfate.
The molecule <smiles>NC(COP(O)(O)=O)C(O)=O</smiles> is A serine derivative that is serine substituted at the oxygen atom by a phosphono group. It has the role of human metabolite. It is a conjugate acid of O-phosphonatooxyserine(2-). It is also related to or classified as O-phosphoamino acid, serine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)C=3OC4=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)CO</smiles> is Luteolin 4'-glucoside 7-galacturonide. It is also related to or classified as glucosiduronic acid, flavonoids.
The molecule <smiles>CCC[C@@H](C)N[C@@H](C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)[C@@H](N)N[C@H](C)CCC)N</smiles> is a substituted diphenylfuran in which two amino[(1-methylbutyl)amino]methyl substituents are located at the two para-positions on the phenyl rings. It is a substituted diphenylfuran and an aminal. It derives from a hydride of a 2,5-diphenylfuran.
The molecule <smiles>Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br</smiles> is pentabromopseudilin. It has the role of metabolite. It is also related to or classified as pyrroles.
The molecule <smiles>[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1C</smiles> is A hydrochloride comprising equimolar amounts of ophenadrine and hydrogen chloride. It has the role of H1-receptor antagonist. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It has the role of muscle relaxant. It has the role of NMDA receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@H]1[C@H](C(=O)C2=C(C=CC=C2O1)O)O</smiles> is a chromanone that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 3 and 5 and a methyl group at position 2 (the 2R,3R stereoisomer). Isolated form the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of phenols, a secondary alcohol, a chromanone and a secondary alpha-hydroxy ketone.
The molecule <smiles>CC(C)=C1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1</smiles> is A fourteen-membered macrocyclic diterpene consisting of 12-isopropylidene-1,5,9-trimethylcyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has the role of bacterial metabolite. It is also related to or classified as diterpene . It is also related to or classified as cycloalkatriene . It is also related to or classified as macrocycle .
The molecule <smiles>CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O</smiles> is a carboxylic ester that results from the formal condensation between caprylic acid and the hydroxy group at position 6 of the glucosyl residue of sucrose. It derives from a sucrose.
The molecule <smiles>Oc1ccc(Br)cc1-c1cc(Br)cc(Br)c1O</smiles> is 4,4',6-Tribromo-2,2'-biphenol. It has the role of metabolite.  It is also related to or classified as organobromine compound . It is also related to or classified as biphenyls.
The molecule <smiles>Cc1nc2c([nH]c(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O</smiles> is A D-ribityl derivative of pteridine that is a potent inhibitor of riboflavin synthetase. It has the role of EC 2.5.1.9 (riboflavin synthase) inhibitor. Its functional parent is ribitol. Its functional parent is lumazine. It is a conjugate acid of 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer)(1-). It is also related to or classified as pteridines.
The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O</smiles> is A D-glucosaminide having (S)-malyl as the anomeric substituent and alpha-configuration at the anomeric centre. Its functional parent is (S)-malic acid. It is also related to or classified as D-glucosaminide . It is also related to or classified as monosaccharide derivative.