The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@@]12C</smiles> <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 6, 7 and 22 (the 6beta,7beta-stereoisomer). It has been isolated from Conoideocrella tenuis. It has the role of fungal metabolite .   It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid , triol .


The molecule <smiles>[O-]C(=O)C1=NCCCC1</smiles> <smiles>[O-]C(=O)C1=NCCCC1</smiles> is A piperidinecarboxylate that is the conjugate base of 1-piperideine-2-carboxylic acid. It has the role of human metabolite . It is also related to or classified as piperidinecarboxylate .


The molecule <smiles>C12=CC=C(C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3([C@H]([C@H]([C@@H]4O)O)O)[H])C)[H])[H])O</smiles> <smiles>C12=CC=C(C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3([C@H]([C@H]([C@@H]4O)O)O)[H])C)[H])[H])O</smiles> is A 3-hydroxy steroid that is 17beta-estradiol which has been substituted at the 15alpha and 16alpha positions by two additional hydroxy groups. It is a natural estrogen produced exclusively during pregnancy by the fetal liver. It has the role of oral contraceptive . It has the role of estrogen . It has the role of estrogen receptor agonist . It has the role of human xenobiotic metabolite . It has the role of human metabolite . It is also related to or classified as 16alpha-hydroxy steroid  .  It is also related to or classified as 17beta-hydroxy steroid  .  It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as steroid hormone , 3-hydroxy steroid .


The molecule <smiles>CCCC/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</smiles> is an unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-myristoleic acid. It derives from a myristoleic acid. It is a conjugate acid of a (9Z)-myristoleoyl-CoA(4-).


The molecule <smiles>OCCC1=C(NC2=CC=CC=C21)S(O)(=O)=O</smiles> <smiles>OCCC1=C(NC2=CC=CC=C21)S(O)(=O)=O</smiles> is an indolyl alcohol that is tryptophol which is substituted by a sulfo group at position 2. It has the role of plant metabolite . Its functional parent is tryptophol . It is also related to or classified as organosulfonic acid  . It is also related to or classified as indolyl alcohol .


The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(CO)[C@@H]2C[C@@H](O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]12C</smiles> <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(CO)[C@@H]2C[C@@H](O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 6, 11, 22 and 27 respectively (the  6beta,11alpha-stereoisomer). It has been isolated from the mycelium of Conoideocrella tenuis. It has the role of fungal metabolite .   It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid , tetrol .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C</smiles> <smiles>[H][C@@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C</smiles> is A naphthofuran obtained by selective hydrogenation of the 1,2-position of alpha-santonin. Its functional parent is alpha-santonin . It is also related to or classified as naphthofuran .


The molecule <smiles>C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC</smiles> <smiles>C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of (+)-vincadifformine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>B(O)([O-])[O-]</smiles> is a borate ion. It is a conjugate base of a dihydrogenborate. It is a conjugate acid of a borate.


The molecule <smiles>C1CNC(SCC2=NC(=NO2)C3=CC=C(C=C3)Cl)=N1</smiles> <smiles>C1CNC(SCC2=NC(=NO2)C3=CC=C(C=C3)Cl)=N1</smiles> is 3-(4-Chlorophenyl)-5-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole. It has the role of anticoronaviral agent . It is also related to or classified as ring assembly , oxadiazole .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)COP(O)(=O)OCCN)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)COP(O)(=O)OCCN)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an oligosaccharide phosphate that is a branched nonasaccharide corresponding to the core oligosaccharide of N. meningitis L2 type. It is also related to or classified as oligosaccharide phosphate .


The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C=O)[C@@H]2C[C@@H](O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]12C</smiles> <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C=O)[C@@H]2C[C@@H](O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]12C</smiles> is A  hopanoid that is hopan-27-al substituted by hydroxy groups at positions 6, 11 and 22 (the 6beta,11alpha-stereoisomer). It has been isolated from Conoideocrella tenuis. It has the role of fungal metabolite . It is also related to or classified as aldehyde  .   It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid , triol .


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


The molecule <smiles>C=1(C[C@]2([C@@]3(N(CCC2)CC[C@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC</smiles> <smiles>C=1(C[C@]2([C@@]3(N(CCC2)CC[C@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC</smiles> is an aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted at position 3 by a methoxycarbonyl group. A natural product found in several species in the Apocynaceae (dogbane) family, including Alstonia spatulata. It has the role of antiplasmodial drug . It has the role of plant metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as Aspidosperma alkaloid , organonitrogen heterocyclic compound , organic heteropentacyclic compound , secondary amino compound , tertiary amino compound .


The molecule <smiles>C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C</smiles> is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has a role as a metabolite. It is an acetate ester and an ergot alkaloid. It is a conjugate base of a fumigaclavine A(1+). It derives from a hydride of an ergoline.


The molecule <smiles>O[C@@H]([C@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> <smiles>O[C@@H]([C@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> is the D-enantiomer of mannaric acid. It is a conjugate acid of D-mannarate(1-) . It is also related to or classified as mannaric acid .


The molecule <smiles>C=1C=C(C=CC1OC(C(=C(Cl)Cl)Cl)=O)S(C=2C=CC(OC(C(=C(Cl)Cl)Cl)=O)=CC2)(=O)=O</smiles> <smiles>C=1C=C(C=CC1OC(C(=C(Cl)Cl)Cl)=O)S(C=2C=CC(OC(C(=C(Cl)Cl)Cl)=O)=CC2)(=O)=O</smiles> is 4-({4-[(2,3,3-Trichloroacryloyl)oxy]phenyl}sulfonyl)phenyl 2,3,3-trichloroacrylate. It has the role of anticoronaviral agent . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>COC(=O)[C@@H](Cc1ccc(OC\C=C(/C)CO)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)Cc1ccccc1</smiles> <smiles>COC(=O)[C@@H](Cc1ccc(OC\C=C(/C)CO)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)Cc1ccccc1</smiles> is Conoideocrellide D. It has the role of metabolite . It is also related to or classified as peptide  .


The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](CCC2)CC[C@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC</smiles> <smiles>C=1(C[C@]2([C@@]3([NH+](CCC2)CC[C@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of (-)-vincadifformine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCCCN)N</smiles> is a tetrapeptide composed of L-lysine and three L-methionine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine and a L-methionine.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)[C@@H](Cc1ccc(OCC=C(C)C)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)Cc1ccccc1</smiles> <smiles>COC(=O)[C@@H](Cc1ccc(OCC=C(C)C)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)Cc1ccccc1</smiles> is Conoideocrellide C. It has the role of metabolite . It is also related to or classified as peptide  .


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(C(C=[N+](CC4)CCC32)CC)[H])(C(=O)OC)COC(C)=O</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(C(C=[N+](CC4)CCC32)CC)[H])(C(=O)OC)COC(C)=O</smiles> is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is also related to or classified as methyl ester  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic cation , organic heterotetracyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>C(CCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acid that is the 30-hydroxy derivative of triacontanoic acid. It is a straight-chain fatty acid and an omega-hydroxy-ultra-long-chain fatty acid. It derives from a triacontanoic acid. It is a conjugate acid of an omega-hydroxytriacontanoate.


The molecule <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched tetrasaccharide consisting of three L-glycero-alpha-D-manno-heptosyl residues (one at the reducing end) and a single beta-D-glucosyl residue. It is also related to or classified as tetrasaccharide  .


The molecule <smiles>C[C@H](NC(=O)[C@@H](O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(OCC=C(C)C)cc1)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(OCC=C(C)C)cc1)C(O)=O</smiles> is Conoideocrellide B. It has the role of metabolite . It is also related to or classified as peptide  .


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C=[N+](CC4)CCC32)=C\C)[H])(C(=O)OC)COC(C)=O</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C=[N+](CC4)CCC32)=C\C)[H])(C(=O)OC)COC(C)=O</smiles> is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is also related to or classified as methyl ester  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic cation , organic heterotetracyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CS(=O)(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of methionine sulfone; major miscrospecies at pH 7.3. It is a tautomer of a L-methionine sulfone.


The molecule <smiles>[C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)COP(O)(=O)O)O</smiles> <smiles>[C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)COP(O)(=O)O)O</smiles> is A cyclitol phosphate that is validone carrying a single monophosphate substituent at position 7. Its functional parent is validone . It is a conjugate acid of validone 7-phosphate(2-) . It is also related to or classified as cyclitol phosphate , hydroxycyclohexanone , triol .


The molecule <smiles>C[C@@H]1NC(=O)[C@H](Cc2ccccc2)OC(=O)[C@@H](Cc2ccc(OCC=C(C)C)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O</smiles> <smiles>C[C@@H]1NC(=O)[C@H](Cc2ccccc2)OC(=O)[C@@H](Cc2ccc(OCC=C(C)C)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O</smiles> is Conoideocrellide A. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C1=C(C=C(C=C1Cl)NC(CSC=2N=C(C=CN2)C=3N=C(SC3)C4=CC=CC=C4)=O)Cl</smiles> <smiles>C1=C(C=C(C=C1Cl)NC(CSC=2N=C(C=CN2)C=3N=C(SC3)C4=CC=CC=C4)=O)Cl</smiles> is N-(3,5-Dichlorophenyl)-2-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]sulfanylacetamide. It has the role of anticoronaviral agent . It is also related to or classified as anilide  .


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)O[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3O)O)O)CO)COP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a trisaccharide derivative.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has alpha-configuration at its anomeric centre. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc  .


The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is Casearupestrin D, (rel)-. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\C=N\N1CCN(C)CC1)c(O)c4c3C2=O</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\C=N\N1CCN(C)CC1)c(O)c4c3C2=O</smiles> is A member of the class of rifamycins that is a a semisynthetic antibiotic derived from Amycolatopsis rifamycinica (previously known as Amycolatopsis mediterranei and Streptomyces mediterranei). It has the role of antiamoebic agent . It has the role of geroprotector . It has the role of antitubercular agent . It has the role of antineoplastic agent . It has the role of leprostatic drug . It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor . It has the role of protein synthesis inhibitor . It has the role of angiogenesis inhibitor . It has the role of DNA synthesis inhibitor . It has the role of neuroprotective agent . It has the role of Escherichia coli metabolite . It has the role of pregnane X receptor agonist .  It is also related to or classified as hydrazone  . It is also related to or classified as rifamycins , N-iminopiperazine , N-methylpiperazine , cyclic ketal , semisynthetic derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is an amino trisaccharide that is the carbohydrate portion of ganglioside GM3. It comprises a linear sequence of alpha-N-acetylneuraminyl, beta-D-galactosyl and beta-D-glucose residues linked (2->3) and (1->4). It has the role of epitope . It has the role of mammalian metabolite . It is a conjugate acid of N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose(1-) . It is also related to or classified as N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose  .


The molecule <smiles>CCOC(=O)CCC(=O)OCCC(C)C</smiles> is a dieter obtained by the forma condensation of the two carboxy groups of succinic acid with ethanol and 3-methylbutanol respectively. It has a role as a metabolite. It is a diester, a member of dicarboxylic acids and O-substituted derivatives and a succinate ester. It derives from a succinic acid.


The molecule <smiles>OCc1c[nH]c(=O)[nH]c1=O</smiles> <smiles>OCc1c[nH]c(=O)[nH]c1=O</smiles> is A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has the role of human metabolite . Its functional parent is uracil . It is also related to or classified as primary alcohol  . It is also related to or classified as pyrimidone .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> is an amino trisaccharide comprising an N-acetyl beta-D-glucosaminyl residue flanked by two beta-D-galactopyranose residues (one at the reducing end). It is also related to or classified as amino trisaccharide .


The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@@H](OC)O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C</smiles> <smiles>[H][C@@]12C[C@@H](O)C=C3[C@@H](OC)O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C</smiles> is Casearupestrin C, (rel)-. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is an azo dye with a structure consisting of nitrobenzene substituted on the 4-position of the phenyl group with a 4-[N-ethyl-N-(2-hydroxyethyl)]phenylazo group. It has a role as a dye and an allergen. It is a monoazo compound and a member of azobenzenes. It derives from an azobenzene.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O[C@@]2([C@H](CO)O)[H])O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O[C@@]2([C@H](CO)O)[H])O)O)O</smiles> is A disaccharide consisting of a D-glucosyl residue in alpha-(1->4)-linkage with L-glycero-alpha-D-manno-heptose. It is also related to or classified as disaccharide  .


The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is Casearupestrin B, (rel)-. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>C=1N=C(C=2N=CNC2N1)NCO</smiles> <smiles>C=1N=C(C=2N=CNC2N1)NCO</smiles> is A 6-alkylaminopurine that is adenine where one of the hydrogens of the amino group is replaced by a hydroxymethyl group. It has the role of human metabolite . Its functional parent is adenine . It is also related to or classified as 6-alkylaminopurine  .  It is also related to or classified as hemiaminal  . It is also related to or classified as nucleobase analogue .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9Z,12Z,15Z)-octadecatrienoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a plant metabolite. It derives from an all-cis-7,10,13-hexadecatrienoic acid and an alpha-linolenic acid.


The molecule <smiles>C(N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N[C@H](/C=C/C(OCC)=O)C[C@H]1C(NCC1)=O)=O)(OCC2=CC=CC=C2)=O</smiles> <smiles>C(N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N[C@H](/C=C/C(OCC)=O)C[C@H]1C(NCC1)=O)=O)(OCC2=CC=CC=C2)=O</smiles> is Ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. It has the role of anticoronaviral agent . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(=O)\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(=O)\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is Casearupestrin A, (rel)-. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>C([C@H](NC(OCC=1C=CC=CC1)=O)C(NC(C(=O)CF)CCC(N(C)C)=O)=O)(C)CC</smiles> <smiles>C([C@H](NC(OCC=1C=CC=CC1)=O)C(NC(C(=O)CF)CCC(N(C)C)=O)=O)(C)CC</smiles> is Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate. It has the role of anticoronaviral agent . It is also related to or classified as peptide  .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COCCCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COCCCCCCCCCCCCCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-hydroxybutyl respectively. Its functional parent is hexadecan-1-ol . Its functional parent is 5-hydroxypentanoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C[C@H](CCC(=O)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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-).


The molecule <smiles>[H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O</smiles> <smiles>[H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O</smiles> is A mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of D-mannaric acid. It is also related to or classified as mannarate(2-)  .


The molecule <smiles>[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N[C@@]35[H])[C@H](O)\C2=C\C</smiles> <smiles>[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N[C@@]35[H])[C@H](O)\C2=C\C</smiles> is an indole alkaloid obtained by selective hydrogenation of the 1,2-position of vomilenine. Its functional parent is vomilenine .  It is also related to or classified as hemiaminal  . It is also related to or classified as indole alkaloid .


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12</smiles> <smiles>CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12</smiles> is A pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta stereoisomer). It has been isolated from Juglans sinensis. 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 .


The molecule <smiles>[H]C(=O)CCCC(O)=O</smiles> <smiles>[H]C(=O)CCCC(O)=O</smiles> is an oxopentanoic acid with the oxo group in the 5-position. It is a conjugate acid of 5-oxopentanoate . It is also related to or classified as oxopentanoic acid , aldehydic acid , omega-oxo fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O</smiles> is a mycolate ester formed by esterification of corynomycolic acid with the 6-OH of D-glucose. (C32 is the average tail length of a reported naturally occurring range of 30-36 carbon atoms.) It has a role as an antigen. It derives from a D-glucopyranose and a corynomycolic acid.


The molecule <smiles>C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC=C1C)C(O)=O</smiles> <smiles>C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC=C1C)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-20-ene substituted by a carboxy group at position 28 and a beta-hydroxy group at position 3. It has been isolated from Juglans sinensis. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C([O-])=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)\C(=C/N(O)N1CCN(C)CC1)C2=O</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C([O-])=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)\C(=C/N(O)N1CCN(C)CC1)C2=O</smiles> is an organic anion that is the conjugate base of 2'-hydroxyrifampicin resulting from the deprotonation of the 6-hydroxy group; Major species at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial xenobiotic metabolite . It is also related to or classified as organic anion .


The molecule <smiles>C(CCCCCCCCCCCCCCC)O</smiles> <smiles>C(CCCCCCCCCCCCCCC)O</smiles> is A long-chain primary fatty alcohol that is hexadecane substituted by a hydroxy group at position 1. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite . It has the role of algal metabolite .  It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as hexadecanol .


The molecule <smiles>C1=CC(=C(C(=C1)F)F)CO</smiles> is a member of the class of benzyl alcohols that is benzyl alcohol substituted by fluoro groups at positions 2 and 3 respectively. It is an organofluorine compound and a member of benzyl alcohols.


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of asiatic acid with beta,23alpha-trihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has the role of plant metabolite . Its functional parent is asiatic acid . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>C=1C=C(COC(=O)N[C@H](C(N[C@H](C(N[C@H](C=O)C[C@@H]2CCNC2=O)=O)CC3CCCCC3)=O)C(OC(C)(C)C)C)C=CC1</smiles> <smiles>C=1C=C(COC(=O)N[C@H](C(N[C@H](C(N[C@H](C=O)C[C@@H]2CCNC2=O)=O)CC3CCCCC3)=O)C(OC(C)(C)C)C)C=CC1</smiles> is Benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate. It has the role of anticoronaviral agent . It is also related to or classified as dipeptide  .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC=O)=O)COCCCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC=O)=O)COCCCCCCCCCCCCCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-oxobutyl respectively. Its functional parent is hexadecan-1-ol . Its functional parent is 5-oxopentanoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCC\C=C\OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC</smiles> <smiles>CCCCCCCCCCCCCC\C=C\OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine that is the 1-O-(hexadec-1-enyl)-2-O-octadeca-9,12-dienoyl derivative of sn-glycero-3-phosphoethanolamine. Its functional parent is glycerol . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C1=CC(C(C(C1O)O)O)O</smiles> is a tetrol that is cyclohexene in which a hydrogen attached to each of the carbons at positions 3, 4, 5, and 6 is replaced by a hydroxy group. The group consists of six possible diastereoisomers, known as conduritols A to F, some of which can exist as two distinct enantiomers. It is a tetrol, a secondary alcohol and a cyclitol. It derives from a hydride of a cyclohexene.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C=2C(C(=O)C=3C1=C(O)C(=CC3)[C@@H]4O[C@@H]([C@@H](O)[C@@H](C4)N(C)C)C)=C[C@@H](CC(=O)OC)OC2C</smiles> <smiles>O=C1C=2C(C(=O)C=3C1=C(O)C(=CC3)[C@@H]4O[C@@H]([C@@H](O)[C@@H](C4)N(C)C)C)=C[C@@H](CC(=O)OC)OC2C</smiles> is Strepoxepinmycin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O</smiles> <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-12-ene substituted by an oxo group at position 3, a carboxy group at position 28 and a hydroxy group at position 23. It has been isolated from Juglans sinensis. It has the role of plant metabolite . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>Oc1ccc2sc3ccccc3c2c1O</smiles> <smiles>Oc1ccc2sc3ccccc3c2c1O</smiles> is dibenzothiophene substituted at positions 1 and 2 by hydroxy groups. It is also related to or classified as dibenzothiophenes .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCCO)CO/C=C\CCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCCO)CO/C=C\CCCCCCCCCCCCCC</smiles> is 1-O-(1Z-hexadecenyl)-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphocholine. Its functional parent is 5-hydroxypentanoate . It is also related to or classified as 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2[O-])OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)[O-])C(=O)C=C(O5)C)OC</smiles> is a phenolate anion that is the conjugate base of aurasperone A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is a conjugate base of an aurasperone A.


The molecule <smiles>[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC</smiles> <smiles>[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC</smiles> is exciton. It has the role of fluorochrome . It is also related to or classified as organic perchlorate salt .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O</smiles> <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3alpha stereoisomer). It has been isolated from Juglans sinensis. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


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


The molecule <smiles>CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A  1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. Its functional parent is arachidonic acid . It is also related to or classified as 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\CCCCC(=O)O)O</smiles> is a hydroxyoctadecatrienoic acid that consists of 6Z,9Z,11E-octadecatrienoic acid having the hydroxy group located at position 13. It has a role as a metabolite.


The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2C4=CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C</smiles> <smiles>CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2C4=CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C</smiles> is A pentacyclic triterpenoid that is olean-18-ene substituted by an acetyloxy group at position 3 and a carboxy group at position 28. It has been isolated from Juglans sinensis. It has the role of plant metabolite .   It is also related to or classified as acetate ester  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid .


The molecule <smiles>[O-]C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=[NH2+])N)NC([C@H]5NC(=O)CC5)=O)=O)=O)=O)=O)=O)=O)=O</smiles> <smiles>[O-]C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=[NH2+])N)NC([C@H]5NC(=O)CC5)=O)=O)=O)=O)=O)=O)=O)=O</smiles> is [Pyr1]apelin-12(2+). It has the role of human metabolite . It is also related to or classified as peptide cation .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCC=O)CO/C=C\CCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCC=O)CO/C=C\CCCCCCCCCCCCCC</smiles> is 1-O-(1Z-hexadecenyl)-2-(5-oxovaleroyl)-sn-glycero-3-phosphocholine. Its functional parent is 5-oxopentanoate . Its functional parent is 1-(1Z)-hexadecenyl-2-arachidonoyl-sn-glycero-3-phosphocholine . It is also related to or classified as 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as organic molecular entity .


The molecule <smiles>Oc1c(Cl)cc(Cl)c2cccnc12</smiles> <smiles>Oc1c(Cl)cc(Cl)c2cccnc12</smiles> is A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has the role of antibacterial agent . It has the role of antiseborrheic . It has the role of antifungal drug . Its functional parent is quinolin-8-ol . It is also related to or classified as organochlorine compound  . It is also related to or classified as monohydroxyquinoline .


The molecule <smiles>COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1</smiles> is a member of the class of benzotriazines that is 1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a member of benzotriazines. It derives from a hydride of a 1,2,3-benzotriazine.


The molecule <smiles>OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is A disaccharide consisting of two L-glycero-alpha-D-manno-heptose residues joined by a(1->3)-linkage. It is also related to or classified as disaccharide  .


The molecule <smiles>Oc1cc(O)c2c(O)cc(O)cc2c1</smiles> <smiles>Oc1cc(O)c2c(O)cc(O)cc2c1</smiles> is A naphthalenetetrol that is naphthalene substituted by hydroxy groups at positions 1, 3, 6 and 8. It is also related to or classified as naphthalenetetrol .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A  triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of arjunolic acid with  beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has the role of plant metabolite . Its functional parent is arjunolic acid . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12</smiles> <smiles>[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12</smiles> is LoLo-1 dye. It has the role of fluorochrome . It is also related to or classified as organic iodide salt .


The molecule <smiles>P(=O)([O-])([O-])OC[C@H](OC(CCCCO)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>P(=O)([O-])([O-])OC[C@H](OC(CCCCO)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphate(2-). Its functional parent is 5-hydroxypentanoate . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCCCCCCCCCC(=O)O)O)O</smiles> is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3S)-hydroxyhexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (3S)-hydroxyhexadecanedioyl-CoA(5-).


The molecule <smiles>[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C</smiles> <smiles>[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C</smiles> is LDS 751 dye. It has the role of fluorochrome . It is also related to or classified as organic perchlorate salt .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of  hederagenin with beta-D-glucopyranose.  It has been isolated from Juglans sinensis. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is hederagenin . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)C(=O)O</smiles> <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)C(=O)O</smiles> is 2,3-Dioxoindoline-5-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>P(=O)([O-])([O-])OC[C@H](OC(CCCC=O)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>P(=O)([O-])([O-])OC[C@H](OC(CCCC=O)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(5-oxovaleroyl)-sn-glycero-3-phosphate(2-). Its functional parent is 5-oxopentanoate . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycoside resulting from attachment of a decyl group to the reducing-end anomeric centre of a beta-maltose molecule. It is a glycoside and a disaccharide derivative. It derives from a beta-maltose.


The molecule <smiles>O=C([O-])C=CC(=C(C([O-])=O)Cl)Cl</smiles> <smiles>O=C([O-])C=CC(=C(C([O-])=O)Cl)Cl</smiles> is A dichloromuconate(2-) obtained by deprotonation of the carboxy groups of 2,3-dichloromuconic acid; major species at pH 7.3. It is also related to or classified as dichloromuconate(2-) .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(O)=O</smiles> is A natural product found in Juglans sinensis. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , dihydroxy monocarboxylic acid , cyclic terpene ketone .


The molecule <smiles>[H]C([O-])=O</smiles> <smiles>[H]C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@@]12CC[C@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin, initially identified in Triticum aestivum. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-4 (gibbane numberings). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.


The molecule <smiles>CC1=CC=CC(O)C1(O)C(O)=O</smiles> <smiles>CC1=CC=CC(O)C1(O)C(O)=O</smiles> is A cyclohexadienecarboxylic acid that is cyclohexa-2,4-diene-1-carboxylic acid substituted by hydroxy group at positions 1 and 6 and a methyl group at position 2. It is a conjugate acid of 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate . It is also related to or classified as cyclohexadienecarboxylic acid .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by a carboxy group at position 28, a beta-hydroxy group at position 3 and an oxo group at position 1. It has been isolated from Juglans sinensis. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cyclic terpene ketone .


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


The molecule <smiles>C([C@H](CO)O)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C([C@H](CO)O)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). Its functional parent is 5-hydroxypentanoate . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>C/C(=C\\C1=CC=C(C=C1)C(=O)O)/C2=CC3=C(C=C2)C(CCC3(C)C)(C)C</smiles> is a retinoid that consists of benzoic acid substituted at position 4 by a 2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl group. It is a synthetic retinoid that acts as a selective agonist for the retinoic acid receptors (RAR). It has a role as an antineoplastic agent, a retinoic acid receptor agonist and a teratogenic agent. It is a member of benzoic acids, a retinoid and a member of naphthalenes.


The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO</smiles> is an aldooctose phosphate that is the 5-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. Its functional parent is 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid . It is also related to or classified as aldooctose phosphate .


The molecule <smiles>[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12</smiles> <smiles>[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12</smiles> is the tetracation of LoLo-1 dye. It has the role of fluorochrome . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C[C@@H]1C[C@H](O)[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1C[C@H](O)[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is urs-12-ene substituted by hydroxy groups at positions 3 and 22, an oxo group at position 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>Oc1cc(O)c2c(O)cccc2c1</smiles> <smiles>Oc1cc(O)c2c(O)cccc2c1</smiles> is A naphthalenetriol that is naphthalene substituted by hydroxy groups at positions 1, 3 and 8. It is also related to or classified as naphthalenetriol .


The molecule <smiles>C([C@H](CO)O)OP(=O)([O-])OC[C@H](OC(CCCC(=O)[H])=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C([C@H](CO)O)OP(=O)([O-])OC[C@H](OC(CCCC(=O)[H])=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(5-oxovaleroyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). Its functional parent is 5-oxopentanoate . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[N+](C)(CCCS(=O)(=O)[O-])CCO</smiles> is an ammonium betaine derivative of propanesulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles.


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)[C@]3([C@@]1(O)[C@H](O[C@@H](C3)CC(=O)OC)C)O)[C@@H]4O[C@@H]([C@@H](O)[C@@H](C4)N(C)C)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)[C@]3([C@@]1(O)[C@H](O[C@@H](C3)CC(=O)OC)C)O)[C@@H]4O[C@@H]([C@@H](O)[C@@H](C4)N(C)C)C</smiles> is Strepoxepinmycin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H]C1(C)CO1</smiles> <smiles>[H]C1(C)CO1</smiles> is an epoxide that is oxirane substituted by a methyl group at position 2. Its functional parent is oxirane . It is also related to or classified as epoxide  .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is 28-O-beta-D-glucopyranosyl derivative of 23-hydroxyursolic acid. It has been isolated from the leaves and twigs of Juglans sinensis. It has the role of plant metabolite . Its functional parent is 23-hydroxyursolic acid . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N.[K+]</smiles> <smiles>C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N.[K+]</smiles> is an organic potassium salt obtained by formal reaction of equimolar amounts of azulam and potassium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has the role of herbicide . It has the role of agrochemical . It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor . It is also related to or classified as organic potassium salt .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C(C(C(=NC2=O)N)O)O)CO)O</smiles> is a nucleoside analogue that is the 5,6-dihydroxy-5,6-dihydro derivative of cytidine. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It derives from a cytosine.


The molecule <smiles>CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]43C)C2=C1</smiles> <smiles>CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]43C)C2=C1</smiles> is A pentacyclic triterpenoid that is olean-18-ene substituted by a beta-hydroxy group at position 3 and oxo group at position 1. It has been isolated from the leaves and twigs of Juglans sinensis. 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 pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>OC1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)CO</smiles> <smiles>OC1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)CO</smiles> is A monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 4. Its functional parent is D-galactopyranose . It is also related to or classified as monosaccharide sulfate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\C=C\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\C=C\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A mycolic acid having hydroxy, ester and olefin functions in the side-chain. It is also related to or classified as mycolic acid .


The molecule <smiles>CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)O</smiles> is a N-acyl-D-phenylalanine, a N-acetyl-D-amino acid and a N-acetylphenylalanine. It is a conjugate acid of a N-acetyl-D-phenylalaninate. It is an enantiomer of a N-acetyl-L-phenylalanine.


The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@](O)(C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> is an aldooctose phosphate that is the 4-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. Its functional parent is 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid . It is also related to or classified as aldooctose phosphate .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is olean-12-ene attached to hydroxy groups at positions 3 and 23, oxo groups at positions 1 and 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>C=12[C@@]3([C@H]4N(CC3)C\C(\[C@@](C1C(=O)OC)(C4)[H])=C\C)C5=CC=CC=C5N2</smiles> <smiles>C=12[C@@]3([C@H]4N(CC3)C\C(\[C@@](C1C(=O)OC)(C4)[H])=C\C)C5=CC=CC=C5N2</smiles> is A monoterpenoid indole alkaloid with formula C20H22N2O2, isolated from several plant species including Alstonia spatulata, Catharanthus roseus and Vinca major. It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)[O-])CO)O</smiles> is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of a linear chain of four alpha-linked D-mannose residues, with an N-acetyl glucosamine residue joined to residue 3, also via an alpha-linkage. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide , (1->3)-alpha-D-mannooligosaccharide derivative .


The molecule <smiles>CCC1OC(=O)C(O)=C1C</smiles> <smiles>CCC1OC(=O)C(O)=C1C</smiles> is 5-ethyl-3-hydroxy-4-methyl-2(5H)-furanone. It has the role of metabolite . It is also related to or classified as butenolide  .


The molecule <smiles>C=12[C@@]3([C@H]4[NH+](CC3)C\C(\[C@@](C1C(=O)OC)(C4)[H])=C\C)C5=CC=CC=C5N2</smiles> <smiles>C=12[C@@]3([C@H]4[NH+](CC3)C\C(\[C@@](C1C(=O)OC)(C4)[H])=C\C)C5=CC=CC=C5N2</smiles> is an ammonium ion that is the conjugate acid of akuammicine, arising from the protonation of the tertiary amino group. It is a conjugate acid of akuammicine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\C=C\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\C=C\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A 6-O-acyl-D-glucose that is the 6-O-[(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoyl] derivative of D-glucopyranose. Its functional parent is D-glucopyranose . It is also related to or classified as 6-O-acyl-D-glucose .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=CC(=NC6=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C(NC=NC98)N)O</smiles> is a double-stranded DNA polynucleotide comprising in one strand a repeating sequence of two thymidine residues and and one deoxycytidine residue, with in a complementary strand a repeating sequence of one deoxyguanosine residue and two deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TTC)] and a poly[d(GAA)].


The molecule <smiles>CO[C@H]1[C@H](O)C[C@H](O[C@@H]1C)O[C@H]1[C@H](OC)[C@H](O)O[C@@H](C)[C@H]1OC(C)=O</smiles> <smiles>CO[C@H]1[C@H](O)C[C@H](O[C@@H]1C)O[C@H]1[C@H](OC)[C@H](O)O[C@@H](C)[C@H]1OC(C)=O</smiles> is A disaccharide derivative consisting of 4-O-acetyl-2-O-methyl-alpha-L-fucose having a 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexosyl residue attached at the 3-position. It is also related to or classified as disaccharide derivative .


The molecule <smiles>N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(N2[C@@H](CCC2)C(=O)N[C@@H]([C@H](CC)C)C([O-])=O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)[NH3+])=O</smiles> <smiles>N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(N2[C@@H](CCC2)C(=O)N[C@@H]([C@H](CC)C)C([O-])=O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)[NH3+])=O</smiles> is A peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of neocasomorphin. It is the major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>C[C@H](N)[C@H](O)c1cccc(O)c1</smiles> <smiles>C[C@H](N)[C@H](O)c1cccc(O)c1</smiles> is A member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A  sympathomimetic agent , it is used in the treatment of hypotension. It has the role of sympathomimetic agent . It has the role of alpha-adrenergic agonist . It has the role of vasoconstrictor agent . It is also related to or classified as phenylethanolamines .


The molecule <smiles>[Na+].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organic sodium salt having 4-[3,6-bis(diethylamino)xanthenium-9-yl]benzene-1,3-disulfonate as the counterion. It has the role of fluorescent probe . It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic sodium salt .


The molecule <smiles>O([C@@H]1[C@H](O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]1O)CO)P(OC[C@H]4O[C@@H](N5C=6N=C(NC(=O)C6N=C5)N)[C@@H]([C@@H]4O)O)(=O)[O-]</smiles> <smiles>O([C@@H]1[C@H](O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]1O)CO)P(OC[C@H]4O[C@@H](N5C=6N=C(NC(=O)C6N=C5)N)[C@@H]([C@@H]4O)O)(=O)[O-]</smiles> is an adenosine and a guanosine connected by a 3'->5 phosphate linkage; major species at pH 7.3.; major species at pH 7.3. It is also related to or classified as adenosine 3'-phosphate , guanosine 5'-phosphate .


The molecule <smiles>COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O</smiles> is a hydroxyisoflavone that is genistein in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as a metabolite, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an anti-inflammatory agent and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a genistein. It is a conjugate acid of a prunetin-5-olate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetracosanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear tetrasaccharide composed of four D-mannose units, joined by alpha-linkages. It is also related to or classified as mannotetraose .


The molecule <smiles>NCCCN</smiles> <smiles>NCCCN</smiles> is an alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3. It has the role of reagent . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as alkane-alpha,omega-diamine .


The molecule <smiles>CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1</smiles> <smiles>CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1</smiles> is A pentacyclic triterpenoid that is beta-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in olive oil as well as in Rhododendron ferrugineum and other Rhododendron species. It has the role of plant metabolite . Its functional parent is beta-amyrin . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>O([C@@H]1[C@H](O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]1O)COP(=O)([O-])[O-])P(OC[C@H]4O[C@@H](N5C=6N=C(NC(=O)C6N=C5)N)[C@@H]([C@@H]4O)O)(=O)[O-]</smiles> <smiles>O([C@@H]1[C@H](O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]1O)COP(=O)([O-])[O-])P(OC[C@H]4O[C@@H](N5C=6N=C(NC(=O)C6N=C5)N)[C@@H]([C@@H]4O)O)(=O)[O-]</smiles> is A dinucleotide comprising adenosine and guanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(=O)(C(=O)[O-])[O-].[Na+].[Na+]</smiles> is an organic sodium salt consisting of sodium and oxalate ions in a 2:1 ratio. It has a role as a poison and a reducing agent. It is an oxalate salt and an organic sodium salt. It contains an oxalate(2-).


The molecule <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1</smiles> <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1</smiles> is A glycosyloxyflavone that is 3-O-methylquercetin attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from Ophioglossum pedunculosum. It has the role of plant metabolite . Its functional parent is 3',4',5,7-tetrahydroxy-3-methoxyflavone . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCCC(O)[H])=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCCC(O)[H])=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphoethanolamine. Its functional parent is 5-hydroxypentanoate . It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@H]1([C@@H]([C@H](OC(=O)[C@@H]1O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion that is the conjugate base of D-glucaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-glucaro-1,5-lactone.


The molecule <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A quercetin O-glucoside that is 3-O-methylquercetin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum and Lepisorus contortus. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative , quercetin O-glucoside .


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O</smiles> is alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-Glcp in which the anomeric configuration of the reducing-end glucose is beta. It has a role as an epitope.


The molecule <smiles>O=C1O[C@H](CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C</smiles> <smiles>O=C1O[C@H](CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C</smiles> is Hexaricin C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc2-c4ccc(O)c(O)c4COc2c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc2-c4ccc(O)c(O)c4COc2c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A homoflavonoid glycoside that is ophioglonin  attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is ophioglonin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative , homoflavonoid glycoside , hydroxy homoflavonoid .


The molecule <smiles>C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCCC(=O)[H])=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCCC(=O)[H])=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(5-oxovaleroyl)-sn-glycero-3-phosphoethanolamine. Its functional parent is 5-oxopentanoate . It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]1O)[C@@H](O)CO</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]1O)[C@@H](O)CO</smiles> is A trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties. It has the role of antigen . It is also related to or classified as amino trisaccharide .


The molecule <smiles>Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1</smiles> <smiles>Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1</smiles> is A triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia. It has the role of anxiolytic drug . It has the role of anticonvulsant . It has the role of GABA modulator . It is also related to or classified as triazolobenzodiazepine , triazoles .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A homoflavonoid glycoside that is ophioglonol attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is ophioglonol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative , homoflavonoid glycoside , hydroxy homoflavonoid .


The molecule <smiles>OC(=O)C1=CNC(=O)CC1</smiles> <smiles>OC(=O)C1=CNC(=O)CC1</smiles> is 1,4,5,6-tetrahydro-6-oxonicotinic acid. Its functional parent is nicotinic acid . It is a conjugate acid of 1,4,5,6-tetrahydro-6-oxonicotinate . It is also related to or classified as 4-oxo monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>[H]C(N)=O</smiles> <smiles>[H]C(N)=O</smiles> is the simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes. It has the role of solvent . Its functional parent is formic acid .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as formamides , one-carbon compound .


The molecule <smiles>COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> <smiles>COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> is A monosaccharide derivative that is beta-D-glucose in which the hydroxy groups at C-3 and C-6 are methylated. Its functional parent is beta-D-glucose . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)CO)O)O</smiles> is an amino disaccharide that is alpha-D-glactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-alpha-D-galactopyranoside. It is a member of acetamides, an amino disaccharide and a galactosamine oligosaccharide. It derives from an alpha-D-galactose and a N-acetyl-alpha-D-galactosamine.


The molecule <smiles>OCc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> <smiles>OCc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A  hydroxy homoflavonoid that is 2-phenyl-4H-chromen-4-one substituted by hydroxy groups at positions 5, 7, 3' and 4' and a hydroxymethyl group at position 3. It is isolated from the whole plant of Ophioglossum pedunculosum. It has the role of plant metabolite . It is also related to or classified as hydroxy homoflavonoid .


The molecule <smiles>C=1C=CC(COC(N[C@H](C(NC(C(=O)CF)CCC(N(C)C)=O)=O)CC(C)C)=O)=CC1</smiles> <smiles>C=1C=CC(COC(N[C@H](C(NC(C(=O)CF)CCC(N(C)C)=O)=O)CC(C)C)=O)=CC1</smiles> is Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate. It has the role of anticoronaviral agent . It is also related to or classified as peptide  .


The molecule <smiles>OCCCCCCCCC(O)=O</smiles> <smiles>OCCCCCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid that is nonanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. Its functional parent is nonanoic acid . It is also related to or classified as omega-hydroxy-medium-chain fatty acid  . It is also related to or classified as straight-chain fatty acid .


The molecule <smiles>CSCCCCCCCC/C=N/O</smiles> is an 8-(methylsulfanyl)nonanal oxime in which the oxime moiety has E configuration. It is a 9-(methylsulfanyl)nonanal oxime and an omega-(methylsulfanyl)-(E)-alkanal oxime.


The molecule <smiles>COC(CNC(N)=O)C[Hg]Cl</smiles> <smiles>COC(CNC(N)=O)C[Hg]Cl</smiles> is urea in which one of the hydrogens is substituted by a 3-chloromercury-2-methoxyprop-1-yl group. It was formerly used as a diuretic, but more potent and less toxic drugs are now available. Its radiolabelled ((197)Hg, (203)Hg) forms were used in diagnostic aids in renal imaging and brain scans. It has the role of diagnostic agent . It has the role of diuretic . It is also related to or classified as organomercury compound , ureas .


The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)oc(-c2ccc(OC(C)=O)c(OC(C)=O)c2)c(O[C@@H]2O[C@H](CC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c3=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)oc(-c2ccc(OC(C)=O)c(OC(C)=O)c2)c(O[C@@H]2O[C@H](CC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c3=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is A quercetin O-glucoside that is the decaacetate ester derivative of  petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of metabolite . It has the role of trypanocidal drug . It has the role of plant metabolite . Its functional parent is alpha-L-rhamnopyranose . Its functional parent is petiolaroside . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as acetate ester  . It is also related to or classified as quercetin O-glucoside .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCCCO</smiles> <smiles>O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCCCO</smiles> is A 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as 9-hydroxynonanoyl. Its functional parent is 9-hydroxynonanoic acid . It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)N2C[C@@H](C[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])O</smiles> is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [Hyp(3)]-bradykinin; major species at pH 7.3. It has a role as a bradykinin receptor agonist and a human urinary metabolite. It is a conjugate acid of a [Hyp(3)]-bradykinin.


The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A quercetin O-glucoside that is the 2''-acetyl derivative of petiolaroside. Isolated from the aerial parts of   Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of metabolite . It has the role of trypanocidal drug . It has the role of plant metabolite . Its functional parent is alpha-L-rhamnopyranose . Its functional parent is petiolaroside . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as acetate ester  . It is also related to or classified as trihydroxyflavone , quercetin O-glucoside .


The molecule <smiles>OCCCCCCC(O)=O</smiles> <smiles>OCCCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid comprising heptanoic acid which is substituted by a hydroxy group at position 7. Its functional parent is heptanoic acid . It is also related to or classified as omega-hydroxy-medium-chain fatty acid  . It is also related to or classified as straight-chain fatty acid .


The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C8=CC(=C(C(=C8)OC)OC)OC)OC(=O)C)O</smiles> is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a steroid saponin, a cholestanoid, a benzoate ester, an acetate ester and a 17-hydroxy steroid. It derives from a 3,4,5-trimethoxybenzoic acid.


The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@H](O)CC3C2)OC)=O)C</smiles> <smiles>O=C1O[C@@H](CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@H](O)CC3C2)OC)=O)C</smiles> is Hexaricin A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[O-]C(=O)c1ccc2ccccc2c1</smiles> <smiles>[O-]C(=O)c1ccc2ccccc2c1</smiles> is A naphthoate that is the conjugate base of 2-naphthoic acid. It has the role of xenobiotic metabolite . It is also related to or classified as naphthoate  .


The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)oc(-c2ccc(OC(C)=O)cc2)c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)oc(-c2ccc(OC(C)=O)cc2)c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> is A kaempferol O-glucoside that is the decaacetate ester derivative of paeonoside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of metabolite . It has the role of trypanocidal drug . It has the role of plant metabolite . Its functional parent is kaempferol 3,7-di-O-beta-D-glucoside . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as acetate ester  . It is also related to or classified as kaempferol O-glucoside .


The molecule <smiles>N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(N2[C@@H](CCC2)C(=O)[O-])=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)[NH3+])=O</smiles> <smiles>N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(N2[C@@H](CCC2)C(=O)[O-])=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)[NH3+])=O</smiles> is A peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of beta-casochemotide-1. It is the major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCO</smiles> <smiles>O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCO</smiles> is A 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as 7-hydroxyheptanoyl. Its functional parent is 7-hydroxyheptanoic acid . It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C1=CSC(=C1)CC(=O)O</smiles> is a thiophene compound having a carboxymethyl group at the 2-position. It has a role as an allergen. It is a member of thiophenes and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a thien-2-ylacetate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at both positions 1 and 2 are specified as hexadecanoyl (palmitoyl). It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . It is a conjugate acid of 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine  .


The molecule <smiles>OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched trisaccharide consisting of one D-glucose and two L-glycero-alpha-D-manno-heptopyranose residues (one at the reducing end), linked as shown. It is also related to or classified as trisaccharide .


The molecule <smiles>CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> <smiles>CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A kaempferol O-glucoside that is the 2''-acetyl derivative of kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside (paeonoside). Isolated from Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of metabolite . It has the role of trypanocidal drug . It has the role of plant metabolite . Its functional parent is kaempferol 3,7-di-O-beta-D-glucoside . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as acetate ester  . It is also related to or classified as dihydroxyflavone , kaempferol O-glucoside .


The molecule <smiles>OCCCCC(O)=O</smiles> <smiles>OCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid consisting of pentanoic acid carrying a hydroxy group at C-5. Its functional parent is valeric acid . It is a conjugate acid of 5-hydroxypentanoate . It is also related to or classified as omega-hydroxy-short-chain fatty acid , 5-hydroxy monocarboxylic acid , straight-chain fatty acid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)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)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)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)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O)O</smiles> is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-GlcA-aManR (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an amino octasaccharide and an oligosaccharide sulfate.


The molecule <smiles>NC(=N)NCCCCNC(N)=N</smiles> <smiles>NC(=N)NCCCCNC(N)=N</smiles> is A guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is also related to or classified as guanidines .


The molecule <smiles>OC(CS)C(O)CS</smiles> <smiles>OC(CS)C(O)CS</smiles> is the threo-diastereomer of 1,4-dimercaptobutane-2,3-diol. It has the role of chelator . It has the role of reducing agent . It has the role of human metabolite .  It is also related to or classified as 1,4-dimercaptobutane-2,3-diol  . It is also related to or classified as dithiol .


The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)-c2ccc(OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)-c2ccc(OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> is A kaempferol O-glucoside that is the hepta acetate ester derivative of astragalin. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of metabolite . It has the role of trypanocidal drug . It has the role of plant metabolite . Its functional parent is kaempferol 3-O-beta-D-glucoside . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as acetate ester  . It is also related to or classified as monosaccharide derivative , kaempferol O-glucoside .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as 5-hydroxypentanoyl. Its functional parent is 5-hydroxypentanoic acid . It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CC(=CCCC(=C)[C@H]1CC[C@@]2(CCCC(=C)[C@H]2C1)C)C</smiles> is a diterpenoid that is decahydronaphthalene substituted by a methyl group at position 4a, a methylidiene group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 7 (the 4aS,7S,8aR-stereoisomer). It has been isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and a carbobicyclic compound.


The molecule <smiles>OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C(O)C1O</smiles> <smiles>OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C(O)C1O</smiles> is A linear mannopentaose consisting of five D-mannose residues joined sequentially via two beta(1->2) and two alpha(1->2) linkages with alpha anomeric configuration at the reducing end. It is also related to or classified as mannopentaose .


The molecule <smiles>CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> <smiles>CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A  kaempferol O-glucoside that is the 2''-acetyl derivative of astragalin (kaempferol 3-O-glucoside). Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of trypanocidal drug . It has the role of plant metabolite . Its functional parent is kaempferol 3-O-beta-D-glucoside . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as acetate ester  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative , kaempferol O-glucoside .


The molecule <smiles>OC(=O)c1cc(O)c2ccccc2c1O</smiles> <smiles>OC(=O)c1cc(O)c2ccccc2c1O</smiles> is A naphthoic acid that is 2-naphthoic acid substituted by hydroxy groups at positions 1 and 4. It has the role of Escherichia coli metabolite . Its functional parent is 2-naphthoic acid . It is a conjugate acid of 1,4-dihydroxy-2-naphthoate .    It is also related to or classified as naphthohydroquinone  . It is also related to or classified as naphthalenediols , naphthoic acid , dihydroxy monocarboxylic acid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> is a disaccharide phosphate corresponding to part of the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is a disaccharide phosphate and a glycosylmannose derivative.


The molecule <smiles>CC(C)=CCC1(CC=C(C)C)C[C@@H](O)C=CC1=O</smiles> <smiles>CC(C)=CCC1(CC=C(C)C)C[C@@H](O)C=CC1=O</smiles> is comosone A. It has the role of metabolite . It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3C(=CC(=CC3)F)Cl</smiles> <smiles>N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3C(=CC(=CC3)F)Cl</smiles> is 1-(2-Chloro-4-fluoro-benzyl)-5-iodo-1H-indole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>C(CC=O)C[NH3+]</smiles> is an ammonium ion that is the conjugate acid of 4-aminobutanal; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 4-aminobutanal.


The molecule <smiles>N(C(CNC([C@@H]1[C@H](N1)C(OCC)=O)=O)=O)CC(OCC=2C=CC=CC2)=O</smiles> <smiles>N(C(CNC([C@@H]1[C@H](N1)C(OCC)=O)=O)=O)CC(OCC=2C=CC=CC2)=O</smiles> is Ethyl (2S,3S)-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyl]aziridine-2-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>[H]C([H])=O</smiles> <smiles>[H]C([H])=O</smiles> is an aldehyde resulting from the formal oxidation of methanol. It has the role of disinfectant . It has the role of carcinogenic agent . It has the role of allergen . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of EC 3.5.1.4 (amidase) inhibitor . It has the role of environmental contaminant . It is also related to or classified as aldehyde  . It is also related to or classified as one-carbon compound .


The molecule <smiles>CC(C)(O)C(O)C(O)c1cc(O)c(cc1O)C(C)(C)C=C</smiles> <smiles>CC(C)(O)C(O)C(O)c1cc(O)c(cc1O)C(C)(C)C=C</smiles> is comosusol D. It has the role of metabolite . It is also related to or classified as hydroquinones  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino hexasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and two beta-D-N-acetylglucosamine residues linked as shown. It is also related to or classified as amino hexasaccharide .


The molecule <smiles>C(CCCCCCCC(=O)[O-])CCCCCCC=O</smiles> is an omega-oxo fatty acid anion that is the conjugate base of 16-oxohexadecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, an aldehydic acid anion and a long-chain fatty acid anion. It is a conjugate base of a 16-oxohexadecanoic acid.


The molecule <smiles>NC(O)C(O)=O</smiles> <smiles>NC(O)C(O)=O</smiles> is A hydroxy-amino acid that is glycine substituted by a hydroxy group at the alpha-position.   It is also related to or classified as hemiaminal  . It is also related to or classified as glycine derivative , hydroxy-amino acid .


The molecule <smiles>CC(C)=CCc1cc(O)c(cc1O)C(C)(C)C=C</smiles> <smiles>CC(C)=CCc1cc(O)c(cc1O)C(C)(C)C=C</smiles> is comosusol C. It has the role of metabolite . It is also related to or classified as hydroquinones  .


The molecule <smiles>OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O</smiles> is 1,5-anhydro-D-fructose.  It is also related to or classified as anhydrohexose  . It is also related to or classified as 3-pyrones , triol , cyclic ether , cyclic ketone , organic heterocyclic compound .


The molecule <smiles>O.O.Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1</smiles> <smiles>O.O.Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1</smiles> is the dihydrate of the anhydrous form of cidofovir. A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has the role of antineoplastic agent . It has the role of antiviral drug . It is also related to or classified as hydrate .


The molecule <smiles>C[C@@H]1C2=C(C[C@H](O1)CC(=O)[O-])C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6[C@H](O[C@@H](CC6=C5[O-])CC(=O)[O-])C)O)O</smiles> is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups as well as the 10'-hydroxy group of actinorhodin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an actinorhodin.


The molecule <smiles>C([C@@H](N)O)(=O)O</smiles> <smiles>C([C@@H](N)O)(=O)O</smiles> is an alpha-hydroxyglycine that has S configuration. It is also related to or classified as alpha-hydroxyglycine  .


The molecule <smiles>[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C</smiles> <smiles>[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C</smiles> is A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 6-(dimethylamino)-1-ethylquinolinium-2-yl groups at either end. It has the role of fluorochrome . It is also related to or classified as tertiary amine  . It is also related to or classified as quinolinium ion .


The molecule <smiles>CC(C)(O)\C=C/c1cc(O)c(cc1O)C(C)(C)C=C</smiles> <smiles>CC(C)(O)\C=C/c1cc(O)c(cc1O)C(C)(C)C=C</smiles> is comosusol B. It has the role of metabolite . It is also related to or classified as hydroquinones  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COCOC</smiles> is an acetal that is the dimethyl acetal derivative of formaldehyde. It is an acetal and a diether. It derives from a methanediol.


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C</smiles> is A member of the class of rifamycins that exhibits antibiotic and antitubercular properties. It has the role of antitubercular agent . It has the role of antimicrobial agent . It has the role of bacterial metabolite . It is a conjugate acid of rifamycin SV(1-) .    It is also related to or classified as acetate ester  .  It is also related to or classified as lactam  . It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , rifamycins , organic heterotetracyclic compound , cyclic ketal .