The molecule <smiles>[H+].C([C@@H]([C@H](C(=O)[O-])O)O)C(=O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid. It derives from a D-glucarate(1-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucarate(2-).


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) arising from deprotonation of diphosphate and carboxy groups and protonation of the side-chain amino group of the lysyl residue; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a peptide anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine.


The molecule <smiles>CC(NCCCCNCCCNC(CCC(O)=O)=O)=O</smiles> <smiles>CC(NCCCCNCCCNC(CCC(O)=O)=O)=O</smiles> is iUPAC name: 4-((3-((4-acetamidobutyl)amino)propyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): daspid#6. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C-]([H])[H]</smiles> <smiles>[H][C-]([H])[H]</smiles> is methanide. It is a conjugate acid of methanediide . It is also related to or classified as hydrocarbyl anion .


The molecule <smiles>COC(=O)C1=CC(=NN1)C2=CC=C(C=C2)Br</smiles> <smiles>COC(=O)C1=CC(=NN1)C2=CC=C(C=C2)Br</smiles> is 3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid methyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@@H]2CO)O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@@H]2CO)O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO</smiles> is an amino tetrasaccharide comprising a linear chain of three alpha-D-mannose and one N-acetyl-alpha-D-glucosamine resides joined in sequence by (1->2), (1->6) and (1->2) glycosidic linkages. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3</smiles> <smiles>C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3</smiles> is A tetrapyrrole fundamental parent that is obtained by formal hydrogenation across the 2,3-double bond of porphyrin. It is also related to or classified as chlorins  . It is also related to or classified as tetrapyrrole fundamental parent .


The molecule <smiles>OC(=O)CCCCCNC(=O)c1ccc(O)c(c1)[N+]([O-])=O</smiles> <smiles>OC(=O)CCCCCNC(=O)c1ccc(O)c(c1)[N+]([O-])=O</smiles> is A monocarboxylic acid amide  having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent. Its functional parent is 6-aminohexanoic acid . It is also related to or classified as monocarboxylic acid , N-acyl-amino acid , 2-nitrophenols .


The molecule <smiles>CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3</smiles> is 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antiviral drug.


The molecule <smiles>CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)O)[C@H](C4=O)C(=O)OC)C)CO.[Mg+2]</smiles> is a chlorophyllide, a dicarboxylic acid monoester and a methyl ester. It derives from a chlorophyllide a. It is a conjugate acid of a 7(1)-hydroxychlorophyllide a(1-).


The molecule <smiles>CC(NCCCNCCCCNC(CCC(O)=O)=O)=O</smiles> <smiles>CC(NCCCNCCCCNC(CCC(O)=O)=O)=O</smiles> is iUPAC name: 4-((4-((3-acetamidopropyl)amino)butyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): daspid#5. It is also related to or classified as organic molecular entity .


The molecule <smiles>C12=CC(C3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)=O</smiles> <smiles>C12=CC(C3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)=O</smiles> is A pentacyclic triterpenoid with formula C29H38O5, originally isolated from the stems of Tripterygium regelii. It has the role of plant metabolite .  It is also related to or classified as catechols  .   It is also related to or classified as enone  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cyclic terpene ketone .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@]3(O[C@H]([C@H](NC(=O)C)[C@@H](O)C3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)CO)[C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]1NC(=O)C)CO)[C@@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO)O[C@@H]8[C@@H](O)[C@@H](O[C@@H]([C@@H]8O)CO)O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]9CO)O)O[C@@H]([C@@H]5O)CO</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@]3(O[C@H]([C@H](NC(=O)C)[C@@H](O)C3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)CO)[C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]1NC(=O)C)CO)[C@@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO)O[C@@H]8[C@@H](O)[C@@H](O[C@@H]([C@@H]8O)CO)O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]9CO)O)O[C@@H]([C@@H]5O)CO</smiles> is A branched amino nonasaccharide comprising a linear heptasaccharide chain consisting of N-acetylalpha-neuraminic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and beta-D-glucose residues, linked sequentially (2->3), (1->4), (1->3), (1->4), (1->3), and (1->4), with alpha-L-fucosyl residues linked (1->3) to each of the N-acetyl-D-glucosamine residues. It is also related to or classified as N-acetylneuraminic acids , amino nonasaccharide .


The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CO3</smiles> <smiles>C1CCC(CC1)NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CO3</smiles> is 2-furancarboxylic acid [2-(cyclohexylamino)-2-oxo-1-phenylethyl] ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>COc1cc(ccc1O)\C=C\c1ccc(O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)\C=C\c1ccc(O)c(OC)c1</smiles> is 3,3'-dimethoxy-trans-stilbene-4,4'-diol. Its functional parent is trans-stilbene-4,4'-diol . It is also related to or classified as 3,3'-dimethoxystilbene-4,4'-diol  .


The molecule <smiles>COc1cc(ccc1O)\C=C/c1ccc(O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)\C=C/c1ccc(O)c(OC)c1</smiles> is 3,3'-dimethoxy-cis-stilbene-4,4'-diol. Its functional parent is cis-stilbene-4,4'-diol . It is also related to or classified as 3,3'-dimethoxystilbene-4,4'-diol  .


The molecule <smiles>CC(=C)CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a hydrocarbyladenosine in which adenosine is substituted at N-6 by an isopentenyl group. It has a role as a cytokinin. It is a hydrocarbyladenosine and an isoprenoid.


The molecule <smiles>C(CCCC(=O)O)CC/C(=C/C(=O)O)/O</smiles> is a dicarboxylic acid that is dec-2-enedioic acid substituted at position 3 by a hydroxy group (the Z-geoisomer). It is a dicarboxylic acid, an enol and a 3-hydroxy carboxylic acid.


The molecule <smiles>CC(NCCCCNCCCNC(CCCC(O)=O)=O)=O</smiles> <smiles>CC(NCCCCNCCCNC(CCCC(O)=O)=O)=O</smiles> is iUPAC name: 5-((3-((4-acetamidobutyl)amino)propyl)amino)-5-oxopentanoic acid; SMID (https://www.smid-db.org/): daspid#4. It is also related to or classified as organic molecular entity .


The molecule <smiles>Nc1nc(nc(C([O-])=O)c1Cl)C1CC1</smiles> <smiles>Nc1nc(nc(C([O-])=O)c1Cl)C1CC1</smiles> is the monocarboxylic acid anion that is the conjugate base of aminocyclopyrachlor formed by loss of a proton from thecarboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@](O)(CO)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@](O)(CO)C(O)=O</smiles> is the 2-carboxy derivative of D-arabinitol. Its functional parent is D-arabinitol . It is a conjugate acid of 2-carboxylato-D-arabinitol(1-) . It is also related to or classified as arabinonic acid derivative .


The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C(=C3C2)C4=C(OC)C=C(O)C5=C4C=C(CC(O)CC(=O)OC)C(C5=O)=O)CC(=O)OC</smiles> <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C(=C3C2)C4=C(OC)C=C(O)C5=C4C=C(CC(O)CC(=O)OC)C(C5=O)=O)CC(=O)OC</smiles> is Cladosporinone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO</smiles> is A high-mannose oligosaccharide that is alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-2-D-GlcpNAc inomeric hydroxy group of the terminal N-acetamidoglucose residue has alpha configuration. It is also related to or classified as alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-2-D-GlcpNAc  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)OCCCCCN)CO)NC(=O)C)NC(=O)C)O)O</smiles> is a linear trisaccharide derivative consisting of N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a glycoside and a trisaccharide derivative.


The molecule <smiles>CC(=O)C1=C(C=C(OC1=O)CCC(=O)O)O</smiles> is an oxo monocarboxylic acid that is propionic acid carrying a 3-acetyl-4-hydroxy-2-oxo-2H-pyran-6-yl group at position 3; it is produced by the fungus Aspergillus oryzae It has a role as a fungal metabolite. It is an oxo monocarboxylic acid, a methyl ketone, an aromatic ketone and a member of 2-pyranones.


The molecule <smiles>N(CCCNCCCCNC(CCCC(O)=O)=O)C(C)=O</smiles> <smiles>N(CCCNCCCCNC(CCCC(O)=O)=O)C(C)=O</smiles> is iUPAC name: 5-((4-((3-acetamidopropyl)amino)butyl)amino)-5-oxopentanoic acid; SMID (https://www.smid-db.org/): daspid#3. It is also related to or classified as organic molecular entity .


The molecule <smiles>S1S[C@]2(N(C)C([C@@]3(S1)N([C@@H]4C[C@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C3)O)OC(=O)C)C2=O)=O)CO</smiles> <smiles>S1S[C@]2(N(C)C([C@@]3(S1)N([C@@H]4C[C@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C3)O)OC(=O)C)C2=O)=O)CO</smiles> is Sirodesmin J. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C[C@@]12[C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@@]5(C[C@@](CC[C@@]5(CC4)C)(C(O)=O)C)[H])C)C)(CC1)[H])C)(CC(=O)C(O)=C2C)[H]</smiles> <smiles>O=C[C@@]12[C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@@]5(C[C@@](CC[C@@]5(CC4)C)(C(O)=O)C)[H])C)C)(CC1)[H])C)(CC(=O)C(O)=C2C)[H]</smiles> is A pentacyclic triterpenoid with formula C30H44O5, originally isolated from the bark of Tripterygium wilfordii. It has the role of plant metabolite .  It is also related to or classified as enol  .   It is also related to or classified as enone  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cyclic terpene ketone , aliphatic aldehyde .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)[C@@H]7O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)[C@@H]7O)CO</smiles> is A high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by a 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl group at position 6, a alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. Its functional parent is alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc . It is also related to or classified as high-mannose oligosaccharide , amino octasaccharide .


The molecule <smiles>C1C(C1(Cl)Cl)(C2=CC=CC=C2)C(=O)OC(C#N)C3=CC(=CC=C3)OC4=CC=CC=C4</smiles> is a carboxylic ester having 2,2-dichloro-1-phenylcyclopropanecarboxylic acid as the acid component and hydroxy(3-phenoxyphenyl)acetonitrile as the alcohol component. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 2,2-dichloro-1-phenylcyclopropanecarboxylic acid.


The molecule <smiles>OC(=O)C1CSCC(N1)C(O)=O</smiles> <smiles>OC(=O)C1CSCC(N1)C(O)=O</smiles> is thiomorpholine-3,5-dicarboxylic acid. It is also related to or classified as sulfur-containing carboxylic acid , dicarboxylic acid , thiomorpholines .


The molecule <smiles>N[C@@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> <smiles>N[C@@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is the L-stereoisomer of N(6)-(2,4-dinitrophenyl)lysine, a lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. It is also related to or classified as N(6)-(2,4-dinitrophenyl)lysine  .


The molecule <smiles>C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1=O)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O</smiles> is a polycyclic cage that is the 9-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)CO</smiles> is a tetracyclic triterpenoid that is lanost-8-ene carrying two hydroxy substituents at positions 3beta and 30. It has a role as a human metabolite. It is a 3beta-sterol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.


The molecule <smiles>C(=O)(C1=CC(=C(C=C1)O)O)OC</smiles> <smiles>C(=O)(C1=CC(=C(C=C1)O)O)OC</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol. It has the role of antioxidant . It has the role of neuroprotective agent . It has the role of plant metabolite . Its functional parent is 3,4-dihydroxybenzoic acid . It is also related to or classified as methyl ester  . It is also related to or classified as catechols  .


The molecule <smiles>S(OC1=C(O)C=C(CCCCC(O)=O)C=C1)(O)(=O)=O</smiles> <smiles>S(OC1=C(O)C=C(CCCCC(O)=O)C=C1)(O)(=O)=O</smiles> is , also known as 5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoate, belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. It is also related to or classified as flavonoid  .


The molecule <smiles>[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the conjugate acid of 1-amino-1-deoxy-scyllo-inositol arising from protonation of the primary amino group. It is a conjugate acid of 1-amino-1-deoxy-scyllo-inositol . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of beta-D-mannose, beta-D-2-acetamido-2-deoxyglucose and alpha-D-2-acetamido-2-deoxyglucose residues joined by sequential (1->4)-linkages. It is also related to or classified as amino sugar , trisaccharide derivative .


The molecule <smiles>[C@]12(C=CC3=C(C=C(C(=C3C)O)O)C1=CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C</smiles> <smiles>[C@]12(C=CC3=C(C=C(C(=C3C)O)O)C1=CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C</smiles> is A pentacyclic triterpenoid with formula C29H38O4, originally isolated from the root bark of Tripterygium wilfordii. It has the role of plant metabolite .  It is also related to or classified as catechols  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 7-methyl-3-oxooctanoic acid. It is a methyl-branched fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from an octanoyl-CoA and a 7-methyl-3-oxooctanoic acid.


The molecule <smiles>C1=C[C@@H]([C@@H]([C@H]1NCC2=CNC3=C2C(=O)NC(=N3)N)O)O</smiles> is a pyrrolopyrimidine. It has a role as an Escherichia coli metabolite. It is a conjugate base of a queuine(1+).


The molecule <smiles>CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC</smiles> is A straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like Scandix balansae. It has the role of volatile oil component . It has the role of animal metabolite . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>C1=C[C@@]2([C@@]([C@@]3([C@]1([C@@]4([C@](C3)([H])C=CC(C=5C(=O)N[C@@]([C@@H](CCNC(C=CC4)=O)O)(C5O)[H])=O)[H])[H])[H])(C[C@H]([C@H]2CC)C)[H])[H]</smiles> <smiles>C1=C[C@@]2([C@@]([C@@]3([C@]1([C@@]4([C@](C3)([H])C=CC(C=5C(=O)N[C@@]([C@@H](CCNC(C=CC4)=O)O)(C5O)[H])=O)[H])[H])[H])(C[C@H]([C@H]2CC)C)[H])[H]</smiles> is A polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is the 3-hydroxyl derivative of ikarugamycin and isolated from Micromonospora sp. K310. It has the role of antibacterial agent . It has the role of marine metabolite . It has the role of bacterial metabolite . Its functional parent is ikarugamycin . It is also related to or classified as lactam  . It is also related to or classified as polyketide  .  It is also related to or classified as enone  . It is also related to or classified as organic heteropentacyclic compound , azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino pentasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the mannosyl group has been glycosylated by alpha-D-mannopyranosyl groups at positions 3 and 6. Its functional parent is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc . It is also related to or classified as acetamides , amino pentasaccharide .


The molecule <smiles>NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> <smiles>NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is A lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. Its functional parent is lysine . It is also related to or classified as C-nitro compound , lysine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>C(c1ccc[nH]1)c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1</smiles> <smiles>C(c1ccc[nH]1)c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1</smiles> is A linear tetrapyrrole fundamental parent that consists of four pyrrole units connected via methylene linkages between positions 2 and 5. It is also related to or classified as bilanes , tetrapyrrole fundamental parent .


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)O)O)O)O)O)O)O)O</smiles> is a glycosylgalactose composed of alpha-D-mannopyranose and alpha-D-galactopyranose units. It has a role as a plant metabolite and a mouse metabolite.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)[O-].[Na+]</smiles> is an organic sodium salt comprising equal numbers of sodium and stearate ions. It has a role as a detergent. It contains an octadecanoate.


The molecule <smiles>[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O</smiles> is an arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It is also related to or classified as arenesulfonate oxoanion .


The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(O[C@@H]([C@@H]2O)COS([O-])(=O)=O)O)NC(C)=O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS([O-])(=O)=O)O)O)NC(C)=O)C([O-])=O</smiles> <smiles>[C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(O[C@@H]([C@@H]2O)COS([O-])(=O)=O)O)NC(C)=O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS([O-])(=O)=O)O)O)NC(C)=O)C([O-])=O</smiles> is N-acetyl-beta-D-6-sulfogalactosaminyl-(1->4)-alpha-L-iduronyl-(1->3)-N-acetyl-D-6-sulfogalactosamine(3-). Its functional parent is dermatan 6'-sulfate anion . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O</smiles> is A disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-arabinopyranoside. Its functional parent is beta-D-glucose . Its functional parent is alpha-L-arabinopyranose . It is also related to or classified as glycosylglucose .


The molecule <smiles>COC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5</smiles> <smiles>COC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5</smiles> is 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid .


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(O2)O)NC(=O)C)O)O[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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a polysaccharide with molecular formula C129H211N9O97S consisting of NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal3S(b1-4)GlcNAc(b1-4)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc. It is a polysaccharide, a member of N-acetylneuraminic acids and a polysaccharide sulfate.


The molecule <smiles>COc1ccc(cc1)C(Cl)=C(c1ccc(OC)cc1)c1ccc(OC)cc1</smiles> <smiles>COc1ccc(cc1)C(Cl)=C(c1ccc(OC)cc1)c1ccc(OC)cc1</smiles> is chlorotrianisene. It has the role of antineoplastic agent . It has the role of estrogen receptor modulator . It has the role of xenoestrogen . It is also related to or classified as chloroalkene .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O</smiles> is a tricarboxylic acid trianion that is the tricarboxylate anion of luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid; major species at pH 7.3. It is a tricarboxylic acid trianion and a carbohydrate acid derivative anion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate(4-).


The molecule <smiles>C(/C=C/C(=O)C(=O)O)C(=O)O</smiles> is the oxo dicarboxylic acid that is hex-3-enedioic acid oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate acid of a 2-oxohex-3-enedioate.


The molecule <smiles>ClC1=C(OC)C=C2OC=3C(C2=C1C)=C(C=C(O)C3)C</smiles> <smiles>ClC1=C(OC)C=C2OC=3C(C2=C1C)=C(C=C(O)C3)C</smiles> is 2-chloro-7-hydroxy-3-methoxy-1,9-dimethyldibenzofuran. It is also related to or classified as organochlorine compound  . It is also related to or classified as dibenzofurans .


The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CC=NC=C2)N(CC3=CC4=C(C=C3)OCO4)C(=O)C(F)(F)F</smiles> <smiles>C1CCC(CC1)NC(=O)C(C2=CC=NC=C2)N(CC3=CC4=C(C=C3)OCO4)C(=O)C(F)(F)F</smiles> is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as trifluoroacetamide , pyridines , benzodioxoles .


The molecule <smiles>CCCCCCCC(O)CCCCC</smiles> <smiles>CCCCCCCC(O)CCCCC</smiles> is A secondary alcohol that is tridecane substituted by a hydroxy group at position 6. It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tridecanol .


The molecule <smiles>[C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@](O)([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(C5=C(CC[C@@H](C(O3)=O)C)N=CC=C5)=O)(C)O4)C)[H])O)COC(=O)C)OC(=O)C)OC(C)=O</smiles> <smiles>[C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@](O)([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(C5=C(CC[C@@H](C(O3)=O)C)N=CC=C5)=O)(C)O4)C)[H])O)COC(=O)C)OC(=O)C)OC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid with formula C36H45NO17 that is isolated from the root bark of Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as macrolide  .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , bridged compound , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>O(CC(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O(CC(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is 1-arachidonoyl-3-oleoylglycerol. It is also related to or classified as 1,3-diglyceride  . It is also related to or classified as diacylglycerol 38:5  .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> is A trisaccharide consisting of beta-D-xylopyranose, alpha-L-arabinopyranose and beta-D-glucopyranose joined together in sequence by (1->2) and (1->6)-glycosidic bonds, respectively. Its functional parent is alpha-L-Arap-(1->6)-beta-D-Glcp . It is also related to or classified as trisaccharide .


The molecule <smiles>Nc1ccc(C(O)=O)c(Cl)c1</smiles> <smiles>Nc1ccc(C(O)=O)c(Cl)c1</smiles> is 4-Aminobenzoic acid in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is also related to or classified as aminobenzoic acid , monochlorobenzenes .


The molecule <smiles>O(C(CCCCCCC/C=C\CCCCCCCC)=O)CC(COC(=O)CCCCCCCCCCCCC)O</smiles> <smiles>O(C(CCCCCCC/C=C\CCCCCCCC)=O)CC(COC(=O)CCCCCCCCCCCCC)O</smiles> is 1-myristoyl-3-oleoylglycerol. It is also related to or classified as 1,3-diglyceride  . It is also related to or classified as diacylglycerol 32:1  .


The molecule <smiles>C/C(=C\\C1CCCC2=C1C3=C(O2)C=CC(=C3)O)/C=C(/C=C/C(=O)[O-])\\OC</smiles> is a monocarboxylic acid anion that is the conjugate base of cuevaene A, obtained by deprotonation of the carboxy group.


The molecule <smiles>CCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-D-carnitine in which the acyl group specified as octanoyl. It is an O-octanoylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-octanoyl-L-carnitine.


The molecule <smiles>CCCCCCCCCCCCCCCC(O)CCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as icosanol .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@H](O)[C@H](OC(O)[C@H]2O)CO)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@H](O)[C@H](OC(O)[C@H]2O)CO)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO</smiles> is A mannotetarose consisting of three alpha-D-mannopyranose residues and a D-mannopyranose residue joined in sequence by (1->2), (1->2) and (1->3) glycosidic bonds. It is also related to or classified as mannotetraose .


The molecule <smiles>C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O</smiles> is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have S-configuration. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.


The molecule <smiles>[H]C(OCC)=C1N=C(OC1=O)c1ccccc1</smiles> <smiles>[H]C(OCC)=C1N=C(OC1=O)c1ccccc1</smiles> is A 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position.  It is a chemical allergen used for immunological experiments, particularly for experiments on delayed type hypersensitivity. It has the role of allergen . It is also related to or classified as gamma-lactone  . It is also related to or classified as 1,3-oxazoles .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=C(C=C2)F)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-fluorophenyl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)C(=O)CCC(C)(C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O</smiles> is an organosulfate oxoanion obtained by the deprotonation of the sulfo group of holothurin A3 acid. It is a conjugate base of a holothurin A3 acid.


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCC</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as icosanol .


The molecule <smiles>[C@@H]1(C(O[C@@]2([C@](O)([C@@]34[C@H](O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)[C@@](COC(C5=C(C1C)C=CN=C5)=O)(C)O4)C)[H])=O)C</smiles> <smiles>[C@@H]1(C(O[C@@]2([C@](O)([C@@]34[C@H](O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)[C@@](COC(C5=C(C1C)C=CN=C5)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid with formula C36H45NO17, that is isolated from the root bark of Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as macrolide  .   It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>CC(C)[C@@H](C(=O)OCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2)NC(=O)C3=CC=CC=C3Cl</smiles> <smiles>CC(C)[C@@H](C(=O)OCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2)NC(=O)C3=CC=CC=C3Cl</smiles> is (2S)-2-[[(2-chlorophenyl)-oxomethyl]amino]-3-methylbutanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester. It is also related to or classified as secondary carboxamide  .


The molecule <smiles>CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3</smiles> is a sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and an acetlyoxy group at position 8. Isolated from Zaluzania triloba and Laurus nobilis, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a gamma-lactone, a sesquiterpene lactone, an organic heterotricyclic compound, an acetate ester and a guaiane sesquiterpenoid.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cellotriose with a alpha-configuration at the anomeric position. It is also related to or classified as cellotriose  .


The molecule <smiles>C1=CC=C(C(=C1)C=CC(=O)NC2=CN=CC=C2)[N+](=O)[O-]</smiles> <smiles>C1=CC=C(C(=C1)C=CC(=O)NC2=CN=CC=C2)[N+](=O)[O-]</smiles> is 3-(2-nitrophenyl)-N-(3-pyridinyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@H]2O)CO)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@H]2O)CO)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO</smiles> is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-Manp in which the carbon bearing the anomeric hydroxy group has beta- configuration. It is also related to or classified as alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-Manp  .


The molecule <smiles>O=C(O)C=1OC=C(C2=CC(OC)=CC(=C2)O)[C@@H](C1)C</smiles> <smiles>O=C(O)C=1OC=C(C2=CC(OC)=CC(=C2)O)[C@@H](C1)C</smiles> is Penipyranicin A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NCCO</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NCCO</smiles> is an N-acylethanolamine compound formed by a condensation of prostaglandin F2alpha and ethanolamine. Its functional parent is prostaglandin F2alpha . It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as N-acylethanolamine  .


The molecule <smiles>CC(=O)N[C@@H](C[S@@](=O)CC=C)C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of N-acetylalliin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylalliin.


The molecule <smiles>CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O</smiles> is resorcinol substituted at position 5 by a pentadecyl chain. It has a role as an EC 1.1.5.3 (glycerol-3-phosphate dehydrogenase) inhibitor.


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(=O)(=O)[O-])[H])[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(=O)(=O)[O-])[H])[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)O)[H])C</smiles> is 3alpha-sulfoglycodeoxycholate(2-). It is also related to or classified as bile acid sulfate conjugate , bile acid glycine conjugate .


The molecule <smiles>CC(NCCC(O)=O)C(O)=O</smiles> <smiles>CC(NCCC(O)=O)C(O)=O</smiles> is beta-alanopine. Its functional parent is propionic acid . It is also related to or classified as amino dicarboxylic acid .


The molecule <smiles>C1CSCCN1</smiles> <smiles>C1CSCCN1</smiles> is A saturated organic heteromonocyclic parent that is an analogue of morpholine where the oxygen atom is replaced by sulfur. It is also related to or classified as saturated organic heteromonocyclic parent , thiomorpholines .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@@H]%11O)CO)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@@H]%11O)CO)CO</smiles> is A polysaccharide consisting of alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the hydroxy group at position 6 of the beta-D-Manp group is substituted by an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-]-alpha-D-Manp group. It is also related to or classified as polysaccharide  .


The molecule <smiles>CN(C)S(=O)(=O)C1=CC2=C(C=C1)NC(=O)C2=CC3=CC4=C(N3)CCCC4</smiles> is a member of the class of oxindoles that is 3-methyleneoxindole in which the hydrogeh at position 5 has been replaced by a dimethylaminosulfonyl group and in which one of the hydrogens of the methylene group has been replaced by a 4,5,6,7-tetrahydro-indol-2-yl group. It is a specific inhibitor of Src family kinase. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an Aurora kinase inhibitor and an antineoplastic agent. It is a member of oxindoles and a sulfonamide.


The molecule <smiles>CC(C)N</smiles> is a member of the class of alkylamines that is propane carrying an amino group at position 2. It is a member of alkylamines and a primary aliphatic amine. It is a conjugate base of an isopropylaminium.


The molecule <smiles>CCCCCCCCCCC(O)CC</smiles> <smiles>CCCCCCCCCCC(O)CC</smiles> is A secondary alcohol that is tridecane substituted by a hydroxy group at position 3.  It is also related to or classified as secondary alcohol  . It is also related to or classified as tridecanol .


The molecule <smiles>OS(=O)(=O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>OS(=O)(=O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is the arenesulfonic acid that is benzenesulfonic acid with three nitro substituents in the 2-, 4- and 6-positions. It has the role of reagent . It has the role of epitope . It has the role of explosive . It is also related to or classified as arenesulfonic acid , C-nitro compound .


The molecule <smiles>CCC1=NC2=C(C3=C(S2)CCCC3)C(=N1)SCC(=O)NCC4=CC=CO4</smiles> <smiles>CCC1=NC2=C(C3=C(S2)CCCC3)C(=N1)SCC(=O)NCC4=CC=CO4</smiles> is 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thio]-N-(2-furanylmethyl)acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1[O-]</smiles> <smiles>COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1[O-]</smiles> is A phenolate anion that is the conjugate base of sulochrin, obtained by deprotonation of one of the phenolic hydroxy groups; major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)C1O)[C@H](O)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@@H](O)C1O)[C@H](O)CO</smiles> is the furanose form of D-glucose. It is also related to or classified as D-glucose  .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@@](C(=O)N1)(CN)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. It is a L-threonine derivative, a member of piperidones, a delta-lactam, a tertiary alcohol, a primary amino compound, a secondary alcohol and a dipeptide. It derives from a tabtoxinine-delta-lactam.


The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O</smiles> is a 5-deoxyribose phosphate consisting of 5-deoxy-alpha-D-ribose having the phospho group located at the 1-position. It derives from an alpha-D-ribose 1-phosphate and a 5-deoxy-alpha-D-ribofuranose. It is a conjugate acid of a 5-deoxy-alpha-D-ribose 1-phosphate(2-).


The molecule <smiles>CCCCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCCCC(C)O</smiles> is A secondary alcohol that is tridecane substituted by a hydroxy group at position 2. It has the role of insect attractant . It has the role of pheromone . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tridecanol .


The molecule <smiles>O=C1NC(O)(C(C)C)C2C1(O2)C(=O)C(O)(CCCCCC)C</smiles> <smiles>O=C1NC(O)(C(C)C)C2C1(O2)C(=O)C(O)(CCCCCC)C</smiles> is Euvesperin A. It is also related to or classified as azetidine-2-carboxylic acid  . It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>O1[C@@]([C@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[H]</smiles> <smiles>O1[C@@]([C@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[H]</smiles> is A D-glucofuranose that has beta- configuration at the anomeric centre. It is also related to or classified as D-glucofuranose  .


The molecule <smiles>CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC</smiles> is A straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C6=CC=CC=C6)(C)O)OC(=O)C)OC(=O)C)OC(=O)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.


The molecule <smiles>C1CCC2=C([C@H](C1)C(=O)N)NC3=C2C=C(C=C3)Cl</smiles> is an organic heterotricyclic compound resulting from the formal fusion of the 2-3 bond of 5-chloroindole with the 2-3 bond of cycloheptanecarboxamide (the S enantiomer). It is a potent, cell-permeable, metabolically stable and selective inhibitor of the deacetylase SIRT1. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is an aromatic compound, an organic heterotricyclic compound, an organochlorine compound and a primary carboxamide.


The molecule <smiles>[C@H]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C5=C([C@H]1C)C=CN=C5)=O)(C)O4)C)[H])=O)C</smiles> <smiles>[C@H]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C5=C([C@H]1C)C=CN=C5)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as macrolide  .   It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)C(OC)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)C(OC)=O</smiles> is A carbohydrate acid ester resulting from the formal condensation of the carboxy group of D-glucuronic acid with methanol. It is also related to or classified as methyl ester  . It is also related to or classified as carbohydrate acid ester .


The molecule <smiles>COC1=C(C=CC(=C1)C=NO)OCC2=CC=C(C=C2)[N+](=O)[O-]</smiles> <smiles>COC1=C(C=CC(=C1)C=NO)OCC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is 3-methoxy-4-[(4-nitrobenzyl)oxy]benzaldehyde oxime. It is also related to or classified as aldoxime  . It is also related to or classified as aromatic ether , C-nitro compound .


The molecule <smiles>C(CC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)CCO</smiles> is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and one of the methyl hydrogens at position 20 replaced by a hydroxy group. It is a leukotriene, a long-chain fatty acid, a secondary alcohol, a primary alcohol, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 12-oxo-20-hydroxyleukotriene B4(1-).


The molecule <smiles>CC1=CC(=C(C=C1)C2=N[C@@](C(=O)N2)(C)C(C)C)C(=O)OC</smiles> is a methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has S configuration. It derives from a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid. It is an enantiomer of a methyl 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate.


The molecule <smiles>CCCCCCC(O)CCCCC</smiles> <smiles>CCCCCCC(O)CCCCC</smiles> is A secondary alcohol that is dodecane substituted by a hydroxy group at position 6.  It is also related to or classified as secondary alcohol  . It is also related to or classified as dodecanol .


The molecule <smiles>[C@@]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C5=C([C@H]1C)C=CN=C5)=O)(C)O4)C)[H])=O)(C)O</smiles> <smiles>[C@@]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C5=C([C@H]1C)C=CN=C5)=O)(C)O4)C)[H])=O)(C)O</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as macrolide  .   It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of UTP; major species present at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UTP.


The molecule <smiles>[C@@]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(C=5C=CC=CC5)=O)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C([C@H]1C)C=CN=C6)=O)(C)O4)C)[H])=O)(C)O</smiles> <smiles>[C@@]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(C=5C=CC=CC5)=O)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C([C@H]1C)C=CN=C6)=O)(C)O4)C)[H])=O)(C)O</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as macrolide  .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , benzoate ester , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C(=O)CC[C@@]34[H])[C@@]1([H])CC[C@@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C(=O)CC[C@@]34[H])[C@@]1([H])CC[C@@H](O)C2</smiles> is 19-norandrosterone. It has the role of metabolite . It is also related to or classified as 17-oxo steroid  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(OC)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(OC)=O</smiles> is A methyl D-glucopyranuronate in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucuronic acid . It is also related to or classified as methyl D-glucopyranuronate  .


The molecule <smiles>CCCCCCCCC(O)CCC</smiles> <smiles>CCCCCCCCC(O)CCC</smiles> is A secondary alcohol that is dodecane substituted by a hydroxy group at position 4.  It is also related to or classified as secondary alcohol  . It is also related to or classified as dodecanol .


The molecule <smiles>C(COC(=O)CCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-homoserine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of an O-succinyl-L-homoserine.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=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 oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O</smiles> is A linear amino trisaccharide consisting of a beta-D-galactosyl residue linked (1->3) to an N-acetyl-D-glucosaminyl residue, which is in turn linked (1->3) to N-acetyl-D-glucosamine at the reducing end. It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>OCC(O)COc1ccc(Cl)cc1</smiles> <smiles>OCC(O)COc1ccc(Cl)cc1</smiles> is glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. It has the role of antibacterial drug . It has the role of muscle relaxant . It has the role of antifungal drug .   It is also related to or classified as glycol  . It is also related to or classified as propane-1,2-diols , monochlorobenzenes .


The molecule <smiles>COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O)OC</smiles> is a methoxyisoflavone that is tectorigenin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a tectorigenin.


The molecule <smiles>CCCCCCCCCCCC[C@@H](C(=O)[O-])O</smiles> is a (2S)-2-hydroxy fatty acid anion that is the conjugate base of (2S)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a (2S)-2-hydroxy monocarboxylic acid anion and a 2-hydroxymyristate. It is a conjugate base of a (2S)-2-hydroxytetradecanoic acid. It is an enantiomer of a (2R)-2-hydroxytetradecanoate.


The molecule <smiles>O=C(O)CCCCCCCCC(=O)OCC(C)(C)CO</smiles> <smiles>O=C(O)CCCCCCCCC(=O)OCC(C)(C)CO</smiles> is neopentyl glycol sebacate. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a plant metabolite. It is a lysophosphatidylethanolamine 16:0 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from a hexadecanoic acid. It is a tautomer of a 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)CO)O)O</smiles> is a amino tetrasaccharide comprising D-GalNAc having a beta-D-GlcNAc residue at the 6-position and a alpha-Neu5Ac-(2->3)-beta-D-Gal residue at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCC(O)CC</smiles> <smiles>CCCCCCCCCC(O)CC</smiles> is A secondary alcohol that is dodecane substituted by a hydroxy group at position 3.  It is also related to or classified as secondary alcohol  . It is also related to or classified as dodecanol .


The molecule <smiles>C1=C2C(=CC3=C1C=CC=C3)C4=C(C=C2)C=CC=C4O</smiles> <smiles>C1=C2C(=CC3=C1C=CC=C3)C4=C(C=C2)C=CC=C4O</smiles> is A member of the class of tetraphenes that is tetraphene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a urinary hydroxylated metabolite of tetraphene (benzo[a]anthracene). It has the role of human xenobiotic metabolite . It is also related to or classified as phenols  . It is also related to or classified as tetraphenes .


The molecule <smiles>COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1</smiles> <smiles>COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1</smiles> is A member of the class of benzoic acids that is benzoic acid substituted by (4,6-dimethoxypyrimidin-2-yl)oxy groups at positions 2 and 6. Its sodium salt is used as a broad spectrum post emergent herbicide for the control of grasses, sedges and broadleaf weeds in rice crops. It has the role of herbicide . It is a conjugate acid of bispyribac(1-) . It is also related to or classified as benzoic acids , monocarboxylic acid , aromatic ether , pyrimidines .


The molecule <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O</smiles> <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O</smiles> is A beta-D-Galp-(1->3)-D-GalpNAc-(1->3)-D-GalpNAc in which both of the N-acetylgalactose units have alpha configuration at position 1. It is also related to or classified as beta-D-Galp-(1->3)-D-GalpNAc-(1->3)-D-GalpNAc  .


The molecule <smiles>OCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> <smiles>OCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is A serine derivative having a 2,4-dinitrophenyl substituent on nitrogen. Its functional parent is serine . It is also related to or classified as serine derivative , C-nitro compound , non-proteinogenic alpha-amino acid .


The molecule <smiles>CCCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCCC(C)O</smiles> is A secondary alcohol that is dodecane substituted by a hydroxy group at position 2.  It is also related to or classified as secondary alcohol  . It is also related to or classified as dodecanol .


The molecule <smiles>C1=CC(=CC=C1/C=C\\C2=CC3=C(C=C2)O[C@H]([C@@H]3C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O</smiles> is a stilbenoid that is the (2R,3R)-cis-stereoisomer of delta-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2S,3S)-cis-delta-viniferin.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of dopamine. Synthesised in catecholaminergic neurons, it crosses the blood-brain barrier and might be considered as a carrier of dopamine into the brain. It is a transient receptor potential vanilloid type 1 (TRPV1) receptor agonist. It has a role as a TRPV1 agonist. It is a fatty amide, a secondary carboxamide and a member of catechols. It derives from a dopamine and an oleic acid.


The molecule <smiles>CCCCCC[C@H](C/C=C\\CCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12R)-12-hydroxyoctadec-9-enoic (ricinoleic) acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a ricinoleic acid. It is a conjugate acid of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-).


The molecule <smiles>O=C1N([C@H](C(=O)NC1=C)[C@H](OC)C)C</smiles> <smiles>O=C1N([C@H](C(=O)NC1=C)[C@H](OC)C)C</smiles> is Cyclo(dehydroalanyl-N,O-dimethylthreonyl). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylglucose consisting of a beta-D-galactopyranose residue and a D-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as glycosylglucose .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)NCCO</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)NCCO</smiles> is an N-acylethanolamine compound formed by a condensation of prostaglandin H2 and ethanolamine. Its functional parent is prostaglandin H2 . It is also related to or classified as prostaglandins H  . It is also related to or classified as N-acylethanolamine  .


The molecule <smiles>COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener. It has a role as a sweetening agent, a nutraceutical, a micronutrient, a xenobiotic, an environmental contaminant, an apoptosis inhibitor and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is a dipeptide, a carboxylic acid and a methyl ester. It derives from a L-aspartic acid and a methyl L-phenylalaninate.


The molecule <smiles>CNCC/C=C\\1/C2=CC=CC=C2COC3=CC=CC=C31</smiles> is a dibenzooxepine resulting from the demethylation of the antidepressant doxepin. It is the active metabolite of doxepin. It has a role as an antidepressant and a drug metabolite. It is a cyclic ether, a dibenzooxepine and a secondary amino compound.


The molecule <smiles>CCCCCC(O)CCCCC</smiles> <smiles>CCCCCC(O)CCCCC</smiles> is A secondary alcohol that is undecane substituted by a hydroxy group at position 6.  It is also related to or classified as secondary alcohol  . It is also related to or classified as undecanol .


The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C</smiles> <smiles>C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C</smiles> is A steroid alkaloid that is con-5-enine substituted by a N,N-dimethylamino group at position 3. It has been isolated from the plant species of the family Apocynaceae. It has the role of antibacterial agent . It has the role of antimalarial . It has the role of H3-receptor antagonist . It has the role of plant metabolite . Its functional parent is conanine . It is also related to or classified as steroid alkaloid , tertiary amino compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)CCC(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)CCC(O)=O</smiles> is the 6alpha,20xi-stereoisomer of murideoxycholic acid. It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 6alpha-hydroxy steroid .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is beta-D-glucose in which the hydroxy groups at positions 2 and 4 have each been converted to the corresponding beta-D-glucoside.  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as glucotriose .


The molecule <smiles>CC1=CC(=CC=C1)NC(=O)CN2C3=CC=CC=C3C(=C4C(=O)NC(=S)N4C(=O)C)C2=O</smiles> <smiles>CC1=CC(=CC=C1)NC(=O)CN2C3=CC=CC=C3C(=C4C(=O)NC(=S)N4C(=O)C)C2=O</smiles> is 2-[3-(3-acetyl-5-oxo-2-sulfanylidene-4-imidazolidinylidene)-2-oxo-1-indolyl]-N-(3-methylphenyl)acetamide. Its functional parent is alpha-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[C@H](COP(=O)(O)O)C(=O)O)O)O)O)O</smiles> is a carboxyalkyl phosphate consisting of D-glyceric acid having an alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position It is an alpha-D-glucoside and a carboxyalkyl phosphate. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate(3-).


The molecule <smiles>OC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> <smiles>OC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is the L-stereoisomer of N-(2,4-dinitrophenyl)serine, an L-serine derivative having a 2,4-dinitrophenyl) substituent on nitrogen. It is also related to or classified as C-nitro compound , L-serine derivative .


The molecule <smiles>CCCCCCC(O)CCCC</smiles> <smiles>CCCCCCC(O)CCCC</smiles> is A secondary alcohol that is undecane substituted by a hydroxy group at position 5.  It is also related to or classified as secondary alcohol  . It is also related to or classified as undecanol .


The molecule <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is the hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy. It derives from an octaethylene glycol.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#31-CoA; major species at pH 7.3. It is a conjugate base of an oscr#31-CoA.


The molecule <smiles>C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)OC(=O)C)COC(=O)C)O)O[C@@]2([C@@H]1OC(=O)C)CO)O</smiles> is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a, hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl group at C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an acetate ester, a biaryl, a polyphenol, a primary alcohol and a member of xanthones.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Galp-(1->3)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose . It is also related to or classified as beta-D-Galp-(1->3)-D-Glcp  .


The molecule <smiles>OC(=O)C1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>OC(=O)C1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is also related to or classified as proline derivative , C-nitro compound , pyrrolidines .


The molecule <smiles>c1ccc2c(c1)cnc1ccccc21</smiles> <smiles>c1ccc2c(c1)cnc1ccccc21</smiles> is an azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines. It is also related to or classified as mancude organic heterotricyclic parent , polycyclic heteroarene , azaarene , phenanthridines .


The molecule <smiles>C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C</smiles> is a carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3S,3aS,5R enantiomer). It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a sesquiterpene and a carbobicyclic compound.


The molecule <smiles>C1=CC2=C(C=C1Cl)C(=CC(=O)O2)O</smiles> is a hydroxycoumarin that is coumarin in which a hydroxy group replaces the hydrogen at position 4 and a chloro substituent replaces the hydrogen at position 6. It is a hydroxycoumarin and an organochlorine compound.


The molecule <smiles>CCCCCCCC(O)CCC</smiles> <smiles>CCCCCCCC(O)CCC</smiles> is A secondary alcohol that is undecane substituted by a hydroxy group at position 4. It has the role of volatile oil component . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as undecanol .


The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A branched trisaccharide that is beta-D-Galp-(1->3)-beta-D-Glcp in which the hydroxy group at position 4 of the gluocopyranose moiety has been converted to the corresponding beta-D-glucopyranoside. Its functional parent is beta-D-Galp-(1->3)-beta-D-Glcp . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as trisaccharide .


The molecule <smiles>CCOC(=O)C(=O)NNC1=CC=C(C=C1)F</smiles> <smiles>CCOC(=O)C(=O)NNC1=CC=C(C=C1)F</smiles> is 2-[(4-fluorophenyl)hydrazo]-2-oxoacetic acid ethyl ester. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@]([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(=O)C5=C(N=CC=C5)CC[C@@H](C(O3)=O)C)(C)O4)(C)O)[H])OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O</smiles> <smiles>[C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@]([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(=O)C5=C(N=CC=C5)CC[C@@H](C(O3)=O)C)(C)O4)(C)O)[H])OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O</smiles> is A sesquiterpene alkaloid that has been isolated from Tripterygium wilfordii and exhibits immunosuppressive and insecticidal properties. It was found to be identical with euonine, previously isolated from Euonymous sieboldiana. It has the role of insecticide . It has the role of immunosuppressive agent . It has the role of plant metabolite . It is also related to or classified as macrolide  .   It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@@](C[C@@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> <smiles>C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@@](C[C@@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCC(O)CC</smiles> <smiles>CCCCCCCCC(O)CC</smiles> is A secondary alcohol that is undecane substituted by a hydroxy group at position 3. It has the role of animal metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as undecanol .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@@H]2O[C@H]([C@H](O)[C@H]2O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@@H]2O[C@H]([C@H](O)[C@H]2O)CO</smiles> is an alpha-L-arabinofuranoside resulting from the formal condensation of the 6-hydroxy group of beta-D-glucopyranose with the anomeric hydroxy group of alpha-L-arabinofuranose. It is also related to or classified as alpha-L-arabinofuranoside  .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC/C=C/C(=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z)-icosadienoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,13Z)-icosadienoyl-CoA(4-).


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)C=CC3=C2C(=O)CCC3(C)C)O</smiles> is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a member of phenols, a tricyclic diterpenoid and a cyclic terpene ketone.


The molecule <smiles>CC(C(O)=O)c1ccc(cc1)C(=O)c1cccs1</smiles> <smiles>CC(C(O)=O)c1ccc(cc1)C(=O)c1cccs1</smiles> is an aromatic ketone that is thiophene substituted at C-2 by a 4-(1-carboxyethyl)benzoyl group. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antirheumatic drug . It has the role of peripheral nervous system drug . It has the role of drug allergen . It is also related to or classified as monocarboxylic acid , thiophenes , aromatic ketone .


The molecule <smiles>COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O</smiles> is a dimethoxyflavone that is the 3,6-dimethyl ether derivative of quercetagetin. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a dimethoxyflavone. It derives from a quercetagetin.


The molecule <smiles>CC(C)P(=O)(CC1=CC=CC(=C1)C#N)C(C)C</smiles> <smiles>CC(C)P(=O)(CC1=CC=CC(=C1)C#N)C(C)C</smiles> is 3-[di(propan-2-yl)phosphorylmethyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>N(S(O)(=O)=O)[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NS(O)(=O)=O)COS(O)(=O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O[C@H]4[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O[C@H]4C(=O)O)O[C@H]5[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]5COS(O)(=O)=O)O)COS(O)(=O)=O</smiles> <smiles>N(S(O)(=O)=O)[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NS(O)(=O)=O)COS(O)(=O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O[C@H]4[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O[C@H]4C(=O)O)O[C@H]5[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]5COS(O)(=O)=O)O)COS(O)(=O)=O</smiles> is A heparin pentasaccharide resulting from the hydrolysis of the O-methyl group of fondaparinux. It has the role of anticoagulant . It is also related to or classified as heparin pentasaccharide , oligosaccharide sulfate , amino pentasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CN=CN1)[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Ala. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a His-Ala.


The molecule <smiles>CCCCC(O)CCCC</smiles> <smiles>CCCCC(O)CCCC</smiles> is A secondary alcohol that is nonane substituted by a hydroxy group at position 5. It has the role of pheromone . It has the role of animal metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as nonanol .


The molecule <smiles>C(=O)(C1=CC(=C(C=C1)O)O)O</smiles> <smiles>C(=O)(C1=CC(=C(C=C1)O)O)O</smiles> is A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has the role of EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor . It has the role of antineoplastic agent . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of EC 1.1.1.25 (shikimate dehydrogenase) inhibitor . Its functional parent is benzoic acid . It is a conjugate acid of 3,4-dihydroxybenzoate .  It is also related to or classified as catechols  . It is also related to or classified as dihydroxybenzoic acid .


The molecule <smiles>CNCCc1c[nH]c2ccccc12</smiles> <smiles>CNCCc1c[nH]c2ccccc12</smiles> is N-methyltryptamine. It has the role of metabolite . Its functional parent is tryptamine . It is also related to or classified as tryptamine alkaloid , tryptamines .


The molecule <smiles>[H][C@]12Cc3cccc(Oc4ccc(C[C@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)cc4)c3</smiles> <smiles>[H][C@]12Cc3cccc(Oc4ccc(C[C@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)cc4)c3</smiles> is oxyacanthan. It is also related to or classified as bisbenzylisoquinoline alkaloid , isoquinoline alkaloid fundamental parent .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O</smiles> is A glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 2 has been converted to the corresponding 2-O-beta-D-glucopyranoside. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as glycosylxylose .


The molecule <smiles>NCC(=O)CCC([O-])=O</smiles> <smiles>NCC(=O)CCC([O-])=O</smiles> is 5-aminolevulinate. Its functional parent is 4-oxopentanoate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CN1C(=O)C=CS1</smiles> is a 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product Kathon(TM). It has a role as an antifouling biocide, an antimicrobial agent and an antifungal agent.


The molecule <smiles>C1=CC2=C(C(=C1)[O-])NC(=CC2=O)C(=O)O</smiles> is a quinolinemonocarboxylate that is the conjugate base of xanthurenic acid, obtained by deprotonation of the carboxy group. It has a role as an animal metabolite. It is a conjugate base of a xanthurenic acid.


The molecule <smiles>CC1=CCC(=O)O1</smiles> <smiles>CC1=CCC(=O)O1</smiles> is alpha-angelica lactone. Its functional parent is but-3-en-4-olide .  It is also related to or classified as butenolide  . It is also related to or classified as angelica lactone .


The molecule <smiles>OC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>OC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is the L-stereoisomer of N-(2,4-dinitrophenyl)proline, a proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is also related to or classified as C-nitro compound , pyrrolidines , non-proteinogenic L-alpha-amino acid , L-proline derivative .


The molecule <smiles>C1=CON=C1</smiles> is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of isoxazoles. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of isoxazoles.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)N</smiles> is a tripeptide composed of two L-leucine units and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a glycine.


The molecule <smiles>CCCCCC(O)CCC</smiles> <smiles>CCCCCC(O)CCC</smiles> is A secondary alcohol that is nonane substituted by a hydroxy group at position 4. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of rat metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as nonanol .


The molecule <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO</smiles> is A polysaccharide derivative that is alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4) in which the mannopyranosyl group attached by a (1->4)-linkage to the 2-acetamidoglucopyranosyl group is substituted at position 6 by an alpha-D-Manp group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-Manp-alpha-D-Manp groups. It is also related to or classified as polysaccharide derivative .


The molecule <smiles>C1=CC(=CC=C1CN2C=C(C=N2)NC(=O)C3=NC=CN=C3)Cl</smiles> <smiles>C1=CC(=CC=C1CN2C=C(C=N2)NC(=O)C3=NC=CN=C3)Cl</smiles> is N-[1-[(4-chlorophenyl)methyl]-4-pyrazolyl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>O[C@@H]([C@H](O)c1ccccc1)c1ccccc1</smiles> <smiles>O[C@@H]([C@H](O)c1ccccc1)c1ccccc1</smiles> is (R,R)-hydrobenzoin. It is also related to or classified as ethanediol derivative  . It is also related to or classified as hydrobenzoin  .


The molecule <smiles>O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)CO</smiles> <smiles>O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)CO</smiles> is A gulonic acid having D-configuration. It is also related to or classified as gulonic acid .


The molecule <smiles>O=C(O)CCCCCCCC(=O)OCC(C)(C)CO</smiles> <smiles>O=C(O)CCCCCCCC(=O)OCC(C)(C)CO</smiles> is neopentyl glycol azelate. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CCCCCCCCC</smiles> <smiles>CCCCCCCCC</smiles> is A straight chain alkane composed of 9 carbon atoms. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as alkane  .


The molecule <smiles>C1CC(=O)NC1</smiles> is the simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA). It has a role as a polar solvent and a metabolite.


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin.


The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(O[C@@H]([C@@H]2O)COS([O-])(=O)=O)O)NC(C)=O)O)O)O)C([O-])=O</smiles> <smiles>[C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(O[C@@H]([C@@H]2O)COS([O-])(=O)=O)O)NC(C)=O)O)O)O)C([O-])=O</smiles> is alpha-L-iduronyl-(1->3)-N-acetyl-D-6-sulfogalactosamine(2-). Its functional parent is dermatan 6'-sulfate anion . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->3) to an N-acetyl-D-glucosamine residue at the reducing end. Its functional parent is alpha-D-mannose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glucosamine oligosaccharide , glycosylglucose derivative .


The molecule <smiles>c1ccc2nc3ccccc3cc2c1</smiles> <smiles>c1ccc2nc3ccccc3cc2c1</smiles> is A polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom. It has the role of genotoxin . It is also related to or classified as acridines , mancude organic heterotricyclic parent , polycyclic heteroarene .


The molecule <smiles>S1C2=NC(=C1)C(=O)NC(C(=O)NC(C=3OC(C)=C(N3)C(=O)NC(C4=NC(C(NC(C5=NC(C6=C2C=CC(=N6)C(=O)NC(C(=O)N)=C)=C(O5)C)C)=O)=CS4)C)C)C(C)C</smiles> <smiles>S1C2=NC(=C1)C(=O)NC(C(=O)NC(C=3OC(C)=C(N3)C(=O)NC(C4=NC(C(NC(C5=NC(C6=C2C=CC(=N6)C(=O)NC(C(=O)N)=C)=C(O5)C)C)=O)=CS4)C)C)C(C)C</smiles> is JBIR-84. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>OC(=O)CCCCCNC(=O)c1cc(I)c(O)c(c1)[N+]([O-])=O</smiles> <smiles>OC(=O)CCCCCNC(=O)c1cc(I)c(O)c(c1)[N+]([O-])=O</smiles> is A carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy--5-iodo-3-nitrophenyl) substituent. Its functional parent is 6-aminohexanoic acid .  It is also related to or classified as organoiodine compound  . It is also related to or classified as monocarboxylic acid , N-acyl-amino acid , 2-nitrophenols .


The molecule <smiles>c1ccc2cc3c(ccc4ccccc34)cc2c1</smiles> <smiles>c1ccc2cc3c(ccc4ccccc34)cc2c1</smiles> is an angular ortho-fused polycyclic arene consisting of four fused benzene rings. It is also related to or classified as ortho-fused polycyclic arene , tetraphenes .


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1</smiles> is a spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of diosgenin via a glycosidic linkage. It has a role as a metabolite, an antifungal agent, an antiviral agent, an antineoplastic agent, an anti-inflammatory agent, a hepatoprotective agent, an apoptosis inducer and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a spirostanyl glycoside, a spiroketal, a hexacyclic triterpenoid and a trisaccharide derivative. It derives from a diosgenin. It derives from a hydride of a spirostan.


The molecule <smiles>CC(=O)O[C@@H]1[C@@H]([C@@]2([C@H]3CC4=C(C=CO4)C(=O)[C@@H]3CC[C@]2(C([C@@H]1OC(=O)C)(C)C)O)C)OC(=O)C</smiles> is a diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, an enone, a tertiary alcohol, a diterpenoid and an aromatic ketone.


The molecule <smiles>O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)[C@@H]1O)CO)[C@]5(O[C@H]([C@H](NC(=O)CO)[C@@H](O)C5)[C@H](O)[C@@H](CO)O)C(O)=O</smiles> <smiles>O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)[C@@H]1O)CO)[C@]5(O[C@H]([C@H](NC(=O)CO)[C@@H](O)C5)[C@H](O)[C@@H](CO)O)C(O)=O</smiles> is A member of the class of neraminic acids that is beta-D-Galp-(1->3)-2-acetamido-2-deoxy-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp in which position 3 of the Galp residue is attached to position 2 of the N-glycolylneuraminic acid. It is also related to or classified as neuraminic acids .


The molecule <smiles>CCCCCC(O)CCCC</smiles> <smiles>CCCCCC(O)CCCC</smiles> is A secondary alcohol that is decane substituted by a hydroxy group at position 5. It has the role of marine metabolite . It has the role of algal metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as decanol .


The molecule <smiles>OC(=O)CN(CC(O)=O)Cc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O</smiles> <smiles>OC(=O)CN(CC(O)=O)Cc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O</smiles> is A dihydroxyanthraquinone compound in which the hydroxy groups are at C-1 and C-2 and which has a bis[(carboxymethyl)amino]methyl substituent at the 3-position. It has the role of colorimetric reagent .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C1CC1CO/N=C(/C2=C(C=CC(=C2F)F)C(F)(F)F)\\NC(=O)CC3=CC=CC=C3</smiles> is a member of the class of (trifluoromethyl)benzenes that is 2,3-difluoro-6-(trifluoromethyl)benzenecarboxamidine in which the hydrogen attached to the imino nitrogen is replaced by a cyclopropylmethoxy group while one of the hydrogens attached to the other nitrogen is replaced by a phenylacetyl group. It is used as a fungicide for the control of powdery mildew in cereal crops as well as in apple and pear orchards. It has a role as an antifungal agrochemical. It is a carboxamidine, an oxime O-ether, a member of (trifluoromethyl)benzenes, a difluorobenzene and an amide fungicide.


The molecule <smiles>O1[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> is A galactotriose consisting of two alpha-D-galactopyranose units and a beta-D-galactopyranose joined in sequence by (1->4) glycosidic linkages. It is also related to or classified as galactotriose .


The molecule <smiles>CCCCCCC(O)CCC</smiles> <smiles>CCCCCCC(O)CCC</smiles> is A secondary alcohol that is decane substituted by a hydroxy group at position 4. It has the role of mammalian metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as decanol .


The molecule <smiles>CSCCCCCCC[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxypentahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-pentahomomethioninate.


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid taurine conjugate derived from beta-muricholic acid. It has a role as a human metabolite and a rat metabolite. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 7beta-hydroxy steroid. It derives from a beta-muricholic acid. It is a conjugate acid of a tauro-beta-muricholate.


The molecule <smiles>C1CCCN(CC1)CCCCCC(=O)C=NO</smiles> <smiles>C1CCCN(CC1)CCCCCC(=O)C=NO</smiles> is 7-(1-azepanyl)-2-oxoheptanal oxime. It is also related to or classified as aldoxime  . It is also related to or classified as azepanes , tertiary amino compound .


The molecule <smiles>[C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@](O)([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(C5=C(CCC(C(O3)=O)(OC(C=6C=CC=CC6)=O)C)N=CC=C5)=O)(C)O4)C)[H])OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O</smiles> <smiles>[C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@](O)([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(C5=C(CCC(C(O3)=O)(OC(C=6C=CC=CC6)=O)C)N=CC=C5)=O)(C)O4)C)[H])OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as macrolide  .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , benzoate ester , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>O(CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C[C@@H](COP([O-])(=O)[O-])O</smiles> <smiles>O(CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C[C@@H](COP([O-])(=O)[O-])O</smiles> is dianion resulting from the reduction of all double bonds of sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-), in which all stereocenters have (R)-configuration. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Galp-(1->3)-D-GlcpNAc in which the N-acetylaminoglucose moiety has alpha configuration. Its functional parent is beta-D-galactose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as beta-D-Galp-(1->3)-D-GlcpNAc  .


The molecule <smiles>C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O</smiles> is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It derives from a pregnenolone.


The molecule <smiles>C[C@](C[C@@H](C(=O)O)N)(C(=O)O)O</smiles> is a glutamic acid derivative that is L-glutamic acid with a methyl and a hydroxy group replacing the two hydrogens at position 4. It has a role as a metabolite. It is a non-proteinogenic L-alpha-amino acid, an amino dicarboxylic acid and a tertiary alcohol.


The molecule <smiles>N12[C@@]([C@@H](C1=O)N)(SCC(=C2C(O)=O)COC(C)=O)[H]</smiles> <smiles>N12[C@@]([C@@H](C1=O)N)(SCC(=C2C(O)=O)COC(C)=O)[H]</smiles> is the  alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates. Its functional parent is cephalosporanic acid . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>[NH3+]CCC[C@@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCC[C@@H]([NH3+])C([O-])=O</smiles> is the conjugate acid of D-ornithine having an anionic carboxy group and both amino groups protonated; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of D-ornithine .  It is also related to or classified as ornithinium(1+)  . It is also related to or classified as ammonium ion derivative , amino-acid cation .


The molecule <smiles>O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A L-idopyranuronic acid with an alpha-configuration at the anomeric position. It is a conjugate acid of alpha-L-iduronate . It is also related to or classified as L-idopyranuronic acid  .


The molecule <smiles>OC(=CC=C(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>OC(=CC=C(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion that is the conjugate base of 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>COc1cc(O)cc(C(O)=O)c1C(=O)c1c(O)cc(C)cc1O</smiles> <smiles>COc1cc(O)cc(C(O)=O)c1C(=O)c1c(O)cc(C)cc1O</smiles> is demethylsulochrin. Its functional parent is benzophenone . It is a conjugate acid of demethylsulochrin(1-) . It is also related to or classified as benzoic acids .


The molecule <smiles>O=C(O)CCCCC(=O)OCC(C)(C)CO</smiles> <smiles>O=C(O)CCCCC(=O)OCC(C)(C)CO</smiles> is neopentyl glycol adipate. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>OC(=O)c1cc(Br)c2C(=O)c3ccccc3C(=O)c2c1O</smiles> <smiles>OC(=O)c1cc(Br)c2C(=O)c3ccccc3C(=O)c2c1O</smiles> is A 1-hydroxyanthraquinone compound having a carboxy substituent at the 2-position and a bromo substituent at the 4-position.  It is also related to or classified as organobromine compound  . It is also related to or classified as monocarboxylic acid , monohydroxyanthraquinone .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C/C=C\CCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C/C=C\CCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is cis-dec-3-enoyl-CoA(4-). It is also related to or classified as cis-3-enoyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C1CC(=O)N(C1=O)Cl</smiles> is a five-membered cyclic dicarboximide compound having a chloro substituent on the nitrogen atom. It is a pyrrolidinone and a dicarboximide. It derives from a succinimide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC</smiles> is an alkane that has 21 carbons and a straight-chain structure. It has been isolated from plants like Periploca laevigata and Carthamus tinctorius. It has a role as a pheromone, a plant metabolite and a volatile oil component.


The molecule <smiles>CNC(O)=O</smiles> <smiles>CNC(O)=O</smiles> is an amino acid consisting of carbamic acid having an N-methyl substituent. It has the role of bacterial xenobiotic metabolite . Its functional parent is carbamic acid . It is a conjugate acid of methylcarbamate . It is also related to or classified as amino acid .


The molecule <smiles>S(O[C@@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)(O)(=O)=O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding alpha-L-idopyranuronoside. Its functional parent is alpha-L-iduronic acid . Its functional parent is N-acetyl-beta-D-galactosamine 4-sulfate . It is also related to or classified as amino disaccharide , iduronic acids , oligosaccharide sulfate , glycosylgalactose derivative .


The molecule <smiles>O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1</smiles> <smiles>O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1</smiles> is cis-stilbene oxide. It is also related to or classified as stilbene oxide  . It is also related to or classified as epoxide  .


The molecule <smiles>C1=CC(=Cc2ccc[nH]2)N=C1</smiles> <smiles>C1=CC(=Cc2ccc[nH]2)N=C1</smiles> is A dipyrrin that consists of pyrrole bearing a pyrrol-2-ylidenemethyl substituent at the 2-position. It is also related to or classified as dipyrrins  .