mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O</smiles> is an amino hexasaccharide consisting of N-acetyl-alpha-D-galactosamine, alpha-D-galactose, beta-D-galactose, N-acetyl-alpha-D-glucosamine, beta-D-galactose, and beta-D-glucose residues joined in sequence with (1->3)-, (1->4)-, (1->4)-, (1->3)- and (1->4)-linkages, respectively. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C=C</smiles> is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing additional hydroxy and oxo substituents at the 3alpha- and 7-positions respectively. It has a role as a plant metabolite.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[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)N)O)N)O)N)NC(=O)N2</smiles> is a trisaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a trisaccharide derivative and a member of biotins.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with 2-(3,4-dihydroxyphenyl)ethyl beta-D-glucopyranoside. It is a phenolic glycoside derivative obtained from the aerial parts of Globularia alypum and exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is trans-4-coumaric acid. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as catechols . It is also related to or classified as polyphenol, cinnamate ester.
The molecule <smiles>CCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O</smiles> is a polyunsaturated fatty acid that is octadecapentaenoic acid in which the five double bonds are located at positions 2, 4, 6, 8 and 10 (the all-trans-geoisomer). It has a role as a human blood serum metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
The molecule <smiles>CC(=O)N/C=C(/CC(=O)[O-])\\C(=O)[O-]</smiles> is dicarboxylate anion of 2-(acetamidomethylidene)succinic acid; major species at pH 7.3. It is a conjugate base of a 2-(acetamidomethylidene)succinic acid.
The molecule <smiles>CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-serine. It is an acetamide and a dipeptide.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A linear amino tetrasaccharide composed of N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and N-acetyl-beta-D-galactosamine units joined by sequential (1->3)-, (1->4)- and (1->4)-linkages. It has the role of epitope. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CCCCC/C=C\\C[C@H]([C@@H](C(/C=C\\C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is the trioxilin anion that is the anion formed from trioxilin B3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is a conjugate base of a trioxilin B3.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)CO</smiles> is an amino cyclitol that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It has a role as an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor, a bacterial metabolite, an antibiotic insecticide and an animal metabolite. It is an amino cyclitol and a secondary amino compound. It derives from a validamine. It is a conjugate base of a validoxylamine A(1+).
The molecule <smiles>[H][C@@]12CC=C3C(=CC[C@@]4(C)[C@]5([H])C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](OC(=O)\C=C\c1ccc(O)cc1)C2(C)C</smiles> is A pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid. It is isolated from the stems of Lagenaria siceraria and exhibits cytotoxic activity against human hepatoma SK-Hep 1 cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is trans-4-coumaric acid. Its functional parent is D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid. It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid, cinnamate ester.
The molecule <smiles>C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+])OCC2=COC(=C2)C[NH3+]</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine: major species at pH 7.3.
The molecule <smiles>CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is N-[[(2S,3R,4R)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylpropanamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O</smiles> is A pentapeptide in which L-homocysteine is connected to tetralysine via a peptide bond to the epsilon-nitrogen of the N-terminal lysine residue. It is also related to or classified as pentapeptide.
The molecule <smiles>C1=CC(=C2C(=C1)N=C3C(=N2)C=CC=C3C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of phenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a phenazine-1,6-dicarboxylic acid.
The molecule <smiles>Cc1ncccc1C(N)=O</smiles> is A pyridinecarboxamide that is nicotinamide substituted by a methyl group at C-2. It has the role of metabolite. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C(CCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is an N-acylhexadecasphingosine-1-phosphocholine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). Its functional parent is hexadecanoic acid. It is also related to or classified as sphingomyelin 32:1 . It is also related to or classified as N-acylhexadecasphingosine-1-phosphocholine .
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/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having fourteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> is A deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as deoxycortisol, glucocorticoid.
The molecule <smiles>CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)\C=C\c6ccc(O)cc6)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O</smiles> is A  pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by a hydroxy group at position 3 and a [(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy group at position 2 (the 2alpha,3beta-stereoisomer ). It has been isolated from the root bark of  Zizyphus jujuba and Ziziphus cambodianus. It has the role of antiplasmodial drug. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, cinnamate ester.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid. Occasionally used for the demonstration of muscle fibres in conjunction with, or as a replacement for, acid fuchsin. It has a role as a histological dye. It contains a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3R,9R,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychol-5-en-24-oic acid. It is a conjugate acid of a 3beta-hydroxychol-5-en-24-oyl-CoA(4-).
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(O)=O</smiles> is A branched tripeptide in which L-homocysteine and L-valine are linked via peptide bonds to the epsilon- and alpha-nitrogens respectively of L-lysine. It is also related to or classified as tripeptide .
The molecule <smiles>C(CCCCCC)CC(C(=O)O)O</smiles> is A medium-chain fatty acid that is decanoic acid substituted at position 2 by a hydroxy group. Its functional parent is decanoic acid. It is a conjugate acid of 2-hydroxydecanoate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an amino disaccharide comprised of N-acetyl-alpha-D-galactosamine having an N-acetyl-D-galactosaminyl residue attached at the 3-position via a beta-linkage. It has the role of epitope. It is also related to or classified as amino disaccharide.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)O)O)O)O)O</smiles> is a 4'-methoxyisoflavone that is the 7-O-rutinosyl derivative of formononetin. It has a role as a plant metabolite. It is a rutinoside, a disaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)C(=C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)\C=C\c1ccc(O)cc1)[C@@]2(C)CO</smiles> is A pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-4-coumaric acid with the hydroxy group at position 3 of actinidic acid (the 2alpha,3beta stereoisomer). It is isolated from the roots of Actinidia arguta and exhibits inhibitory activity towards pancreatic lipase. It has the role of metabolite. It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor. Its functional parent is trans-4-coumaric acid. Its functional parent is actinidic acid. It is also related to or classified as primary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, cinnamate ester.
The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C</smiles> is a fourteen-membered macrocyclic diterpene consisting of 1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has a role as a bacterial metabolite, a coral metabolite and an animal metabolite. It is a cycloalkatriene, a diterpene and a macrocycle. It derives from a hydride of a cembrane.
The molecule <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-40403. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O</smiles> is A tripeptide formed between L-Hcy, L-Lys and L-Leu in a linear sequence, with the peptide linkage between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine. It is also related to or classified as tripeptide .
The molecule <smiles>CCCCCCCCC/C=C\\C=C\\C(=O)CCCC(=O)O</smiles> is an octadecanoid that is (6E,8Z)-octadecadienoic acid carrying an additional oxo substituent at position 5. It has a role as a human metabolite. It is an enone, an octadecanoid, a long-chain fatty acid, an oxo fatty acid and a polyunsaturated fatty acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide in which an N-acetyl-D-galactosamine and an L-fucose link beta(1->3) and alpha(1->2) respectively to beta-D-galactose. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O</smiles> is an  aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with acetyl and 5-sulfonyl-1-naphthyl groups. It has the role of fluorescent probe. It is also related to or classified as aminonaphthalenesulfonic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine(1-).
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=C(C=C3)OC)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> is N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12N(C)Cc3c4OCOc4ccc3[C@@]1(C)[C@@H](O)Cc1cc3OCOc3cc21</smiles> is A benzophenanthridine alkaloid that is chelidonine substituted by a methyl group at position 13. Isolated from the aerial parts of Corydalis incisa, it acts as an acetylcholinesterase inhibitor and also exhibits antineoplastic and hepatoprotective activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of hepatoprotective agent. Its functional parent is chelidonine.  It is also related to or classified as secondary alcohol . It is also related to or classified as isoquinolines, benzophenanthridine alkaloid, organic heterohexacyclic compound, cyclic acetal.
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/CC/C(=C/CC/C(=C/COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is dianion of undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an undecaprenyl dihydrogen phosphate.
The molecule <smiles>CC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCS)C(O)=O</smiles> is A dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the alpha-nitrogen of N(epsilon)-acetylated L-lysine. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the middle galactosyl residue of an N-acetyl-alpha-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O</smiles> is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 13-hydroxystearic acid. It has a role as an anti-inflammatory agent, a human metabolite and a hypoglycemic agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 13-PAHSA(1-).
The molecule <smiles>[H][C@@]12CC(=O)CC[C@@]11\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c3ccc(O2)c1c3</smiles> is lunarine. It is also related to or classified as alkaloid fundamental parent, spermidine alkaloid.
The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)CC([C@@H](C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate.
The molecule <smiles>CC1=CC2=C([C@H]([C@H]1O)C(=O)O)C(=O)C3=C(C=CC=C3O2)O</smiles> is a member of the class of xanthones that is 1,2-dihydro-9H-xanthen-9-one substituted by a carboxy group at position 1R, hydroxy groups at positions 2R and 8, and a methyl group at position 3. It has been isolated from the fungus Paecilomyces variotti. It has a role as a fungal metabolite. It is a monocarboxylic acid, a member of phenols, a secondary alcohol and a member of xanthones.
The molecule <smiles>COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC</smiles> is a 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has R configuration. It is a conjugate base of a (R)-donepezil(1+). It is an enantiomer of a (S)-donepezil.
The molecule <smiles>CC(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(O)=O</smiles> is A dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the epsilon-nitrogen of N(alpha)-acetylated L-lysine. It is also related to or classified as dipeptide .
The molecule <smiles>OC(CC(O)CCC(O)C)CCCCCCCCC(O)=O</smiles> is 11,12,15-trihydroxy palmitic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the mannosyl residue furthest from the reducing end of an alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc linear heptasaccharide. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester and a polyphenol. It derives from a trans-4-coumaric acid and a delphinidin.
The molecule <smiles>C[C@H]1CCC(=O)[C@]2(C)CC[C@H](C[C@@]12O)C(C)=C</smiles> is corymbolone. It has the role of metabolite. It is also related to or classified as eudesmane sesquiterpenoid.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A 11beta-hydroxy steroid that is  progesterone substituted by a beta-hydroxy group at position 11. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is progesterone. It is also related to or classified as 11beta-hydroxy steroid .
The molecule <smiles>CCCCC/C=C\\CC(/C=C/CCCCCCC(=O)O)OO</smiles> is a C18 long-chain hydroperoxy fatty acid having E and Z double bonds at C-8 and C-12, respectively, and a hydroperoxy group at C-10. It is a hydroperoxy fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid.
The molecule <smiles>CC1=CC[C@@]2([C@H]1C2)[C@H](C)CCC=C(C)C</smiles> is a sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2R)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a metabolite.
The molecule <smiles>C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O</smiles> is A tripeptide formed between L-Hcy, L-Lys and L-Ala in a linear sequence, with the peptide bond between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine. Its functional parent is L-homocysteine. Its functional parent is Lys-Ala. It is also related to or classified as tripeptide .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino hexasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the mannosyl residue furthest from the reducing end of an alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc linear pentasaccharide. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CCOC(=O)CCCC=C</smiles> is the fatty acid ethyl ester of 5-hexenoic acid. It has a role as a flavouring agent and a metabolite.
The molecule <smiles>CC(C)=CCC\C(\C)=C(\CC/C(/C)=C(\[H])/CN1C=2C=C(C=C(C2NC3=C(C=CC=C3O)C1=O)O)O)/[H]</smiles> is A dibenzodiazepine with a farnesyl sidechain synthesized by Micromonospora sp. It has a potent activity against a broad spectrum of tumor cell lines. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of cathepsin L (EC 3.4.22.15) inhibitor.  It is also related to or classified as secondary amine . It is also related to or classified as triol, farnesane sesquiterpenoid, dibenzodiazepine, olefinic compound.