The molecule <smiles>CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O</smiles> is a hexasaccharide derivative that is a hexaarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope. It is a hexasaccharide derivative and a methyl glycoside.


The molecule <smiles>[Na+].[Na+].[O-]C(=O)CC(S[Au])C([O-])=O</smiles> <smiles>[Na+].[Na+].[O-]C(=O)CC(S[Au])C([O-])=O</smiles> is an organic sodium salt which is the disodium salt of gold thiomalic acid, with a basic unit comprising two sodium cations and a divalent aurothiomalate anion. It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N([C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])[C@H](C(=O)O)CC=5C=CC(=CC5)O</smiles> <smiles>N([C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])[C@H](C(=O)O)CC=5C=CC(=CC5)O</smiles> is DON-10-tyrosine. Its functional parent is deoxynivalenol . Its functional parent is L-tyrosine . It is also related to or classified as trichothecene  .


The molecule <smiles>CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from a (9Z)-17-hydroxyoctadec-9-enoate. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside.


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a 3alpha-hydroxy steroid that is cholan-24-oic acid substituted by hydroxy groups at positions 3 and 6. It has a role as a mouse metabolite and a human metabolite. It is a 3alpha-hydroxy steroid and a 6beta-hydroxy steroid. It derives from a cholic acid. It is a conjugate acid of a murideoxycholate.


The molecule <smiles>[H][C@]12[C@H](C)\C(O[C@]11CCC[N+]3([O-])CCC[C@@H](O1)[C@@]23[H])=C1OC(=O)C(C)=C\1OC</smiles> <smiles>[H][C@]12[C@H](C)\C(O[C@]11CCC[N+]3([O-])CCC[C@@H](O1)[C@@]23[H])=C1OC(=O)C(C)=C\1OC</smiles> is stemocurtisine N-oxide. It has the role of metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as furofuran .


The molecule <smiles>CC(C)[C@@H](C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3</smiles> is an organofluorine insecticide and an organofluorine acaricide. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a 2-(4-hydroxyphenyl)-3-methylbutyric acid.


The molecule <smiles>O([C@@H]1[C@H](O)C(O)[C@@H](OC1C)OC2=C(C=CC(O)=C2)C(=O)/C=C/C3=CC=C(O)C=C3)[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO</smiles> <smiles>O([C@@H]1[C@H](O)C(O)[C@@H](OC1C)OC2=C(C=CC(O)=C2)C(=O)/C=C/C3=CC=C(O)C=C3)[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO</smiles> is Isoliquiritigenin 2'-glucosyl-(1->4)-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen. Its functional parent is Man-beta1-6-Ins-1-P-Cer(d20:0/26:0) . It is also related to or classified as inositol phosphomannosylinositol-1-phospho-C20-dihydroceramide  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (7R)-7-hydroxyoctanoic acid. It is a conjugate acid of an ascr#14(1-).


The molecule <smiles>COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=CC=C2)O)OC</smiles> is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory activity on nitric oxide production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a stilbenoid, a member of methoxybenzenes and a polyphenol.


The molecule <smiles>OC([C@H](CC(C)C)N[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])=O</smiles> <smiles>OC([C@H](CC(C)C)N[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])=O</smiles> is DON-10-leucine. Its functional parent is deoxynivalenol . Its functional parent is L-leucine . It is also related to or classified as trichothecene  .


The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O</smiles> <smiles>CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O</smiles> is dianion of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate arising from deprotonation of both of the phosphate OH groups. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3</smiles> is a benzylisoquinoline alkaloid that is 6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline which is substituted at the 5-pro-S position by a (6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl group. A light-sensitive competitive antagonist of GABAA receptors. It was originally identified in 1932 in plant alkaloid extracts and has been isolated from Dicentra cucullaria, Adlumia fungosa, Fumariaceae, and several Corydalis species. It has a role as an agrochemical, a central nervous system stimulant, a GABA-gated chloride channel antagonist, a neurotoxin and a GABAA receptor antagonist. It is an isoquinoline alkaloid, a member of isoquinolines and a benzylisoquinoline alkaloid.


The molecule <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@@H](O)[C@]2([H])N1CCC[C@@]1([H])O\C([C@@H](C)[C@]21[H])=C1OC(=O)C(C)=C/1OC</smiles> <smiles>[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@@H](O)[C@]2([H])N1CCC[C@@]1([H])O\C([C@@H](C)[C@]21[H])=C1OC(=O)C(C)=C/1OC</smiles> is 1-hydroxyprotostemonine, (rel)-. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CCCCCCCCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxyoctadecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.


The molecule <smiles>O1C(C(C2=C1C=C(O)C3=C2OC(=C(OC)C3=O)C4=CC=C(O)C=C4)(C)C)C</smiles> <smiles>O1C(C(C2=C1C=C(O)C3=C2OC(=C(OC)C3=O)C4=CC=C(O)C=C4)(C)C)C</smiles> is Ugonin C. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Man-beta1-6-Ins-1-P-Cer(d18:0/24:0) . It is a conjugate acid of Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(d18:0/24:0)(2-) . It is also related to or classified as inositol phosphomannosylinositol-1-phosphodihydroceramide  .


The molecule <smiles>CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(C=C3)OC(=O)C4=CC=CS4)C#N</smiles> <smiles>CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(C=C3)OC(=O)C4=CC=CS4)C#N</smiles> is 2-thiophenecarboxylic acid [4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at position 5 and a methoxy group at position 4'. A phytoestrogen, it has putative benefits in dietary cancer prophylaxis. It has a role as a phytoestrogen, a plant metabolite, an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a biochanin A(1-).


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N</smiles> is a tetrapeptide composed of two L-cysteine units joined to two L-histidine units by a peptide linkage. It has a role as a metabolite. It derives from a L-cysteine and a L-histidine.


The molecule <smiles>CC1(C)[C@H]2C[C@@H]3CCCN3C[C@]2(C[C@]11C(=O)Nc2c1ccc1OC(C)(C)CC(=O)c21)[N+]([O-])=O</smiles> <smiles>CC1(C)[C@H]2C[C@@H]3CCCN3C[C@]2(C[C@]11C(=O)Nc2c1ccc1OC(C)(C)CC(=O)c21)[N+]([O-])=O</smiles> is an indole alkaloid that has been isolated from Penicillium citrinum. It has the role of Penicillium metabolite . It is also related to or classified as spiro compound , C-nitro compound , cyclic ether , indole alkaloid , cyclic ketone , tertiary amino compound , organic heterohexacyclic compound , gamma-lactam .


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C</smiles> is (5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(/C=C/C=C/C(C(CCCCCC(=O)O)O)O)O</smiles> is a docosanoid that is (9E,11E,14E,16Z,19Z)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 8 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T3(1-).


The molecule <smiles>C[C@@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> <smiles>C[C@@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> is A 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has R configuration. It is also related to or classified as 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine  .


The molecule <smiles>C[C@@H]1[C@H](CO[C@H]1C2=CC(=C(C=C2)O)OC)CC3=CC(=C(C(=C3)OC)O)OC</smiles> is a lignan that is 3-methyloxolane substituted by a 4-hydroxy-3-methoxyphenyl group at position 5 and a (4-hydroxy-3,5-dimethoxyphenyl)methyl group at position 3. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene and a member of phenols.


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)C</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)C</smiles> is Rhamnocitrin 3-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@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]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]2O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@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]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]2O)[C@H]1NC(C)=O</smiles> is A dodecasaccharide comprising two branched hexasaccharide units joined via a beta-(1->2) linkage. Part of the lipopolysaccharide obtained from Salmonella serogroup C1. It has the role of antigen . It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>CN(C)C(S)=S</smiles> <smiles>CN(C)C(S)=S</smiles> is A member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of dimethyldithiocarbamate . It is also related to or classified as dithiocarbamic acids  .


The molecule <smiles>C/C(=N\\S(=O)(=O)C1=CC=C(C=C1)N)/[O-]</smiles> is an organic nitrogen anion that is the conjugate base of sulfacetamide arising from deprotonation of the N-acylsulfonamide function. It is a conjugate base of a sulfacetamide.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=CCOC1=NS(=O)(=O)C2=CC=CC=C21</smiles> is a member of the class of 1,2-benzothiazoles that is 1,2-benzothiazole 1,1-dioxide substituted at position 3 by an allyloxy group. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a 1,2-benzisothiazole, an aromatic ether, a sulfone and a benzothiazole fungicide. It derives from a saccharin.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having twenty prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>O1C(CC(=O)C=2C1=C(C(OC)=CC2OC)/C=C/C(O)(C)C)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C=2C1=C(C(OC)=CC2OC)/C=C/C(O)(C)C)C3=CC=CC=C3</smiles> is Quercetol C. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CCC[NH+]1C[C@@]1(C[C@]3(C(=O)Nc4c5C(=O)CC(C)(C)Oc5ccc34)C(C)(C)[C@@]1([H])C2)[N+]([O-])=O</smiles> <smiles>[H][C@@]12CCC[NH+]1C[C@@]1(C[C@]3(C(=O)Nc4c5C(=O)CC(C)(C)Oc5ccc34)C(C)(C)[C@@]1([H])C2)[N+]([O-])=O</smiles> is citrinalin A. It has the role of metabolite . Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain-base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(t18:0/2,3-OH-26:0) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(t20:0)  .


The molecule <smiles>C([C@@H](C(=O)[O-])O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that results from the deprotonation of the carboxylic and sulfonic acid functions of (R)-3-sulfolactic acid. It is a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a (R)-3-sulfolactic acid.


The molecule <smiles>C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@@H](O4)C)N(C)C</smiles> is a macrolide antibiotic produced by various Streptomyces species. It has a role as an antibacterial drug, an antimicrobial agent and a bacterial metabolite. It is an aldehyde, a disaccharide derivative, an ether, a macrolide, a tertiary amino compound and an acetate ester.


The molecule <smiles>[H]C(=O)Nc1cncnc1</smiles> <smiles>[H]C(=O)Nc1cncnc1</smiles> is 5-formamidopyrimidine. Its functional parent is formamide . It is also related to or classified as formamidopyrimidine , formamides .


The molecule <smiles>C1O[C@]21[C@]3([C@@]4([C@@](C=C(C)C([C@H]4O)=O)(O[C@@]2([C@@H](C3)O)[H])[H])COS(=O)(=O)O)C</smiles> <smiles>C1O[C@]21[C@]3([C@@]4([C@@](C=C(C)C([C@H]4O)=O)(O[C@@]2([C@@H](C3)O)[H])[H])COS(=O)(=O)O)C</smiles> is DON-15-sulfate. Its functional parent is deoxynivalenol . It is also related to or classified as trichothecene  .


The molecule <smiles>O(C=1C2=C[N+]=3CCC=4C(C3C=C2C=CC1O)=CC(O)=C(OC)C4)C</smiles> <smiles>O(C=1C2=C[N+]=3CCC=4C(C3C=C2C=CC1O)=CC(O)=C(OC)C4)C</smiles> is A berberine alkaloid with formula C19H18NO4 that is isolated from several species of Stephania. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite . It is also related to or classified as berberine alkaloid , organic cation , organic heterotetracyclic compound .


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is (4S,7R,8R)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])NC(=O)C(CC(=O)[O-])(CC(=O)[O-])O</smiles> is a tetracarboxylic acid anion obtained by deprotonation of the four carboxy groups of beta-citrylglutamic acid; major species at pH 7.3. It is a tetracarboxylic acid anion and a N-acyl-L-alpha-amino acid anion.


The molecule <smiles>N[C@@H](CC(O)C([O-])=O)C([O-])=O</smiles> <smiles>N[C@@H](CC(O)C([O-])=O)C([O-])=O</smiles> is A doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 4-hydroxy-L-glutamic acid. Its functional parent is L-glutamate(2-) . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is conjugate base of GDP-alpha-D-mannose arising from deprotonation of both free OH groups of the diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP-alpha-D-mannose.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3C(=CC(OC)=C2)C=C4OC(=CC(=O)C4=C3O)C)CO[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3C(=CC(OC)=C2)C=C4OC(=CC(=O)C4=C3O)C)CO[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> is Cassiaside B. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>CCCCCCCC(=O)C(C)C(=O)N1CCC=C1</smiles> <smiles>CCCCCCCC(=O)C(C)C(=O)N1CCC=C1</smiles> is A member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 2-methyl-3-oxodecanoyl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has the role of antifungal agent . It has the role of Penicillium metabolite . It is also related to or classified as ketone  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as pyrroles .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Ins-1-P-Cer(t18:0/2,3-OH-24:0) . It is a conjugate acid of Man-beta1-6-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-) . It is also related to or classified as mannosylinositol phosphophytoceramide  .


The molecule <smiles>CC(C)(C)C=O</smiles> is a member of the class of propanals that is propanal substituted by two methyl groups at position 2. It is a member of propanals and a 2-methyl-branched fatty aldehyde.


The molecule <smiles>[H]P([H])P([H])[H]</smiles> <smiles>[H]P([H])P([H])[H]</smiles> is the simplest of the diphosphanes, consisting of two covelently linked phosphorus atoms each carrying two hydrogens. It is also related to or classified as diphosphanes .


The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)C)O</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It derives from a (2S)-flavanone.


The molecule <smiles>O(C1C(O)[C@@H](O[C@H](O)[C@@H]1O)OC2=CC=C(C=C2)C=3OC4=C(C(=O)C3OC)C(OC)=C(OC)C(O)=C4OC)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O(C1C(O)[C@@H](O[C@H](O)[C@@H]1O)OC2=CC=C(C=C2)C=3OC4=C(C(=O)C3OC)C(OC)=C(OC)C(O)=C4OC)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is 7,4'-Dihydroxy-3,5,6,8-tetramethoxyflavone 4'-glucosyl-(1->3)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC</smiles> is a dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as an antipsychotic agent, a dopaminergic antagonist and a serotonergic antagonist. It is a N-alkylpiperazine, a dibenzothiepine, an aryl sulfide and a tertiary amino compound. It is a conjugate base of a methiothepin(2+).


The molecule <smiles>C\C=C\CCCCC(=O)C(C)C(=O)N1CCC=C1</smiles> <smiles>C\C=C\CCCCC(=O)C(C)C(=O)N1CCC=C1</smiles> is A member of the class of  pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 9-methyl-8,10-dioxodec-2-en-10-yl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has the role of antifungal agent . It has the role of Penicillium metabolite . It is also related to or classified as ketone  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as pyrroles .


The molecule <smiles>CCC(C)C1=C(C2=C(C3=C(C[C@@H]([C@H](C3=O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O)C(C(=O)C(C(C)O)O)OC)C=C2C=C1O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O</smiles> is an aureolic acid that consists of trisaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an aureolic acid, a carbohydrate-containing antibiotic, a carbotricyclic compound, a dideoxyhexose derivative and an acetate ester.


The molecule <smiles>N([C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])[C@@H](CC5=CC=CC=C5)C(O)=O</smiles> <smiles>N([C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])[C@@H](CC5=CC=CC=C5)C(O)=O</smiles> is DON-10-phenylalanine. Its functional parent is deoxynivalenol . Its functional parent is L-phenylalanine . It is also related to or classified as trichothecene  .


The molecule <smiles>COC1=CC(=CC=C1)OCC2=CC(=NO2)C(=O)N3CCC(CC3)C4=CC=NC=C4</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a ring assembly.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)COP(=O)(O)OCCN)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5C(=O)O)O[C@H]6[C@@H]([C@H](O[C@@H]([C@H]6O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)[C@H](CO)O)O[C@@H]9[C@@H](C[C@@](O[C@@H]9[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)O)(C(=O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)N)O)O)O)CO)O)NC(=O)C[C@@H](C)O)O</smiles> is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 16 and 18 lipopolysaccharide (LPS) core region.


The molecule <smiles>C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)OP(=O)(O)O</smiles> is a member of triazoles, a triazole antifungal drug and a conazole antifungal drug. It has a role as a prodrug. It derives from a fluconazole.


The molecule <smiles>CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C(C#N)C(=O)C2CC2</smiles> is a beta-diketone and nitrile resulting from the the degradation of the isoxazole ring of isoxaflutole. The active herbicide of the proherbicide isoxaflutole. It has a role as a herbicide, an agrochemical and an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a sulfone, an aromatic ketone, a member of cyclopropanes, a member of (trifluoromethyl)benzenes, a nitrile and a beta-diketone.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO</smiles> is Sagittatoside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CON1c2ccccc2[C@]2(C=C(OC)C(=O)N3\C(=C\c4c[nH]cn4)C(=O)N[C@]123)C(C)(C)C=C</smiles> <smiles>CON1c2ccccc2[C@]2(C=C(OC)C(=O)N3\C(=C\c4c[nH]cn4)C(=O)N[C@]123)C(C)(C)C=C</smiles> is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum and has been shown to exhibit cytotoxic activity. It has the role of antineoplastic agent . It has the role of Penicillium metabolite .  It is also related to or classified as lactam  .   It is also related to or classified as enol ether  . It is also related to or classified as imidazoles , organic heterotetracyclic compound , indole alkaloid .


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a DiHETE that is (6E,8Z,12E,14Z)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 11R-positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5(S),11(R)-DiHETE(1-).


The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)C[C@H](N)C(O)=O</smiles> <smiles>CC(=O)[C@@H](O)[C@H](O)C[C@H](N)C(O)=O</smiles> is A ketoaldonic acid derivative derivative that is a seven-membered ketoaldonic acid having an amino substituent at the 2-position and the 3- and 7-positions deoxygenated. It is also related to or classified as ketoaldonic acid derivative .


The molecule <smiles>CC(CN1C[C@@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> <smiles>CC(CN1C[C@@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> is A trans-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which both of the stereocentres in the morpholine ring have R configuration. It is also related to or classified as trans-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)Br)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)Br)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-bromobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 4-bromobenzoate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CON1c2ccccc2[C@]2(C=C(O)C(=O)N3\C(=C\c4c[nH]cn4)C(=O)N[C@]123)C(C)(C)C=C</smiles> <smiles>CON1c2ccccc2[C@]2(C=C(O)C(=O)N3\C(=C\c4c[nH]cn4)C(=O)N[C@]123)C(C)(C)C=C</smiles> is an  indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum. It has the role of Penicillium metabolite . Its functional parent is glandicoline B .  It is also related to or classified as lactam  . It is also related to or classified as enol  . It is also related to or classified as imidazoles , organic heterotetracyclic compound , indole alkaloid .


The molecule <smiles>OC(=O)CC[C@H](\N=C/C=C1C[C@H](NC(=C\1)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC[C@H](\N=C/C=C1C[C@H](NC(=C\1)C(O)=O)C(O)=O)C(O)=O</smiles> is Vulgaxanthin-II. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C</smiles> is a meroterpenoid resulting from the formal condensation of the hydroxy group of fumagillol with the carboxylic acid group of (all-E)-deca-2,4,6,8-tetraenedioic acid. Originally isolated from the fungus Aspergillus fumigatus, it is used for the control of Nosema infection in honey bees. It has a role as an angiogenesis inhibitor, an antibacterial drug, an antiprotozoal drug, a methionine aminopeptidase 2 inhibitor, an antimicrobial agent and a fungal metabolite. It is an organooxygen heterocyclic antibiotic, a meroterpenoid, a carboxylic ester, a dicarboxylic acid monoester, an antibiotic antifungal drug and a spiro-epoxide. It derives from a fumagillol and an (all-E)-deca-2,4,6,8-tetraenedioic acid.


The molecule <smiles>CC1=C(C(=O)N=N1)NNC2=CC=C(C=C2)Cl</smiles> <smiles>CC1=C(C(=O)N=N1)NNC2=CC=C(C=C2)Cl</smiles> is 4-[(4-chlorophenyl)hydrazo]-5-methyl-3-pyrazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>O1[C@@H]([C@@H](O)CC2=C1C=C(O)C=C2OC)C3=CC=C(OC)C=C3</smiles> <smiles>O1[C@@H]([C@@H](O)CC2=C1C=C(O)C=C2OC)C3=CC=C(OC)C=C3</smiles> is Afzelechin 5,4'-dimethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)c1ccccc1-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> <smiles>OC(=O)c1ccccc1-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> is A xanthene dye that is fluorescein bearing two fluoro substituents at positions 2' and 7'. It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+]</smiles> is the trisodium salt of citric acid. It has a role as a flavouring agent and an anticoagulant. It contains a citrate(3-).


The molecule <smiles>C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23</smiles> <smiles>C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23</smiles> is an organic cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group. It is a conjugate acid of chanoclavine-I . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide consisting of beta-D-galacopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residues joined in sequence by a (1->4) glycosidic linkage. Its functional parent is beta-D-galactose . Its functional parent is N-acetyl-beta-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide .


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)OCCS)CO)O)O)O)O</smiles> is a glycoside that consists of 2-sulfanylethyl beta-D-glucoside having an alpha-L-rhamnosyl residue at the 3-position. It is a glycoside and a disaccharide derivative.


The molecule <smiles>COc1c(O)c2oc3ccccc3c(=O)c2c(c1OC)-c1c(OC)c(OC)c(O)c2oc3ccccc3c(=O)c12</smiles> <smiles>COc1c(O)c2oc3ccccc3c(=O)c2c(c1OC)-c1c(OC)c(OC)c(O)c2oc3ccccc3c(=O)c12</smiles> is hyperidixanthone. It has the role of metabolite . It is also related to or classified as tannin .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N(C)C4CCN(CC4)C</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a methyl(1-methylpiperidin-4-yl)nitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a tertiary amino compound, a member of piperidines and a member of toluenes.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine in which the phosphatidyl acyl groups are both oleoyl. It is also related to or classified as phosphatidylcholine(1+)  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])[O-])O)/C)/C)/C)C</smiles> is dianion of sn-3-O-(geranylgeranyl)glycerol 1-phosphate arising from deprotonation of the phosphate OH groups. It is a conjugate base of a sn-3-O-(geranylgeranyl)glycerol 1-phosphate.


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is 6-Hydroxyluteoin-7-(6'''-p-coumarylsophoroside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Oc1c(Cl)cc2c(oc3c([As]4SCCS4)c(O)c(Cl)cc3c2=O)c1[As]1SCCS1</smiles> <smiles>Oc1c(Cl)cc2c(oc3c([As]4SCCS4)c(O)c(Cl)cc3c2=O)c1[As]1SCCS1</smiles> is CHOxAsH-bis(1,2-ethanedithiol). It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>O([C@@H]1O[C@H]([C@H](O)[C@H]1O)[C@H](O)CO)[C@@H]2[C@@H](O)C(O)O[C@H]2[C@H](O)CO</smiles> <smiles>O([C@@H]1O[C@H]([C@H](O)[C@H]1O)[C@H](O)CO)[C@@H]2[C@@H](O)C(O)O[C@H]2[C@H](O)CO</smiles> is A glycosylgalactose consisting of beta-D-galactofuranose and D-galactofuranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-galactofuranose . Its functional parent is beta-D-galactofuranose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N</smiles> is a member of the class of guanidines that is dioctylamine in which a hydrogen from each of the terminal methyl groups is replaced by a guanidino group. Once used as a fungicidal seed dressing, it is no longer approved for use in the European Union. It has a role as an antifungal agrochemical. It is a member of guanidines, a secondary amino compound and an aliphatic nitrogen antifungal agent.


The molecule <smiles>Cc1ccc(N)c(C)c1</smiles> <smiles>Cc1ccc(N)c(C)c1</smiles> is A  primary arylamine that is aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals.  It is also related to or classified as primary arylamine  . It is also related to or classified as dimethylaniline .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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](CCCC(O)=O)/C=C\C=C\CCC(=O)C/C=C\C=C\[C@@H](O)CC</smiles> <smiles>O[C@@H](CCCC(O)=O)/C=C\C=C\CCC(=O)C/C=C\C=C\[C@@H](O)CC</smiles> is 10,11-Dihydro-12-oxo-Resolvin E1. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=NC=C5</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=NC=C5</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>[H][C@]12C[C@H](OC1(Oc1c(C2)c(OC)c(C)c(O)c1C(=O)C(C)CC)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> <smiles>[H][C@]12C[C@H](OC1(Oc1c(C2)c(OC)c(C)c(O)c1C(=O)C(C)CC)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is hyperaspidinol B. It has the role of metabolite . It is also related to or classified as ether  .


The molecule <smiles>O1[C@H]([C@@H](O)C(O)C(O)[C@@]1(C=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(O)C=C4)[H])CO[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> <smiles>O1[C@H]([C@@H](O)C(O)C(O)[C@@]1(C=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(O)C=C4)[H])CO[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is Pueraria glycoside 2. It is also related to or classified as C-glycosyl compound , isoflavonoid .


The molecule <smiles>CC(=O)[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)C)O)O</smiles> is a pregnane sterol that is pregnenolone substituted by two hydroxy groups at positions 16 and 17 (16alpha,17alpha-stereoisomer). It is a hydroxypregnenolone, a pregnane sterol, a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidic acid in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of dioleoylphosphatidate(2-) . It is also related to or classified as 1,2-bis(octadec-9-enoyl)phosphatidic acid  .


The molecule <smiles>CN(C)C(=S)S[Fe](SC(=S)N(C)C)SC(=S)N(C)C</smiles> <smiles>CN(C)C(=S)S[Fe](SC(=S)N(C)C)SC(=S)N(C)C</smiles> is A dithiocarbamate salt that is the iron(III) salt of dimethyldithiocarbamic acid. Formerly used as a fungicide. It has the role of antifungal agrochemical . Its functional parent is dimethyldithiocarbamic acid . It is also related to or classified as iron coordination entity , dithiocarbamate salt .


The molecule <smiles>C1[C@@H]([C@H](C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)[C@@H](C4=CC5=C(C=C4)OCO5)O</smiles> is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a member of benzodioxoles and a gamma-lactone.


The molecule <smiles>O1[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)CC(O)=O)C(OC)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)CC(O)=O)C(OC)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A secoiridoid glycoside that is [(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid in which the anometric hydroxy group has been converted to the corresponding beta-D-glucoside. It has been isolated from several plant species and exhibits antioxidant and anti-allergic properties. It has the role of antioxidant . It has the role of anti-allergic agent . It has the role of plant metabolite . It is a conjugate acid of secoxyloganin(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  .    It is also related to or classified as enoate ester  . It is also related to or classified as pyrans , dicarboxylic acid monoester , secoiridoid glycoside , monosaccharide derivative .


The molecule <smiles>[H]\C(C)=C1/CN2CC[C@@]34c5ccccc5N=C3[C@]2([H])C[C@]1([H])C4([H])C</smiles> <smiles>[H]\C(C)=C1/CN2CC[C@@]34c5ccccc5N=C3[C@]2([H])C[C@]1([H])C4([H])C</smiles> is akuammilan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>[H]C(=O)c1cc2cc3ccccc3cc2cc1C([H])=O</smiles> <smiles>[H]C(=O)c1cc2cc3ccccc3cc2cc1C([H])=O</smiles> is anthracene-2,3-dialdehyde.  It is also related to or classified as anthracenedialdehyde  . It is also related to or classified as acene-2,3-dialdehyde .


The molecule <smiles>C1=CN(C2=NC(=NC2=C1)NCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N</smiles> is an imidazopyridine having norleucine and ornithine residues attached via their side-chains at the 4- and 2-positions respectively. It has a role as a cross-linking reagent and a biomarker. It is an imidazopyridine and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C(O)C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C(O)C2)CO</smiles> is Toringin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)OCCCCCN)C)O)C)O)CO)O)O)O</smiles> is a tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside.


The molecule <smiles>COc1c(C)c(O)c(C(=O)CC(C)C)c2OC3(O[C@@H](C[C@@H]3Cc12)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> <smiles>COc1c(C)c(O)c(C(=O)CC(C)C)c2OC3(O[C@@H](C[C@@H]3Cc12)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is an  organic heterotricyclic compound found in Hypericum chinense. It has the role of plant metabolite .   It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , organic heterotricyclic compound , benzodioxoles , aromatic ketone .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylglycerol in which the phosphatidyl acyl groups are both oleoyl. It is also related to or classified as phosphatidylglycerol  .


The molecule <smiles>CC(=CCC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an orpanophosphate oxoanion that is the trianion of ditrans,polycis-decaprenyl diphosphate. It is a conjugate base of a ditrans,polycis-decaprenyl diphosphate.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC(O)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC(O)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C</smiles> is canrenoic acid. It is a conjugate acid of canrenoate .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as monocarboxylic acid , steroid acid .


The molecule <smiles>CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]</smiles> is an organic thiophosphate that is O,O-dimethyl O-phenyl phosphorothioate substituted by a methyl group at position 3 and a nitro group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor and an insecticide. It is an organic thiophosphate and a C-nitro compound. It derives from a 4-nitro-m-cresol.


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H]1NC(=O)C)CO)[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H]1NC(=O)C)CO)[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O</smiles> is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is alpha-D-Manp-(1->3)-alpha-D-GlcpNAc . Its functional parent is alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>[Cu]</smiles> <smiles>[Cu]</smiles> is copper atom. It has the role of micronutrient . It has the role of Escherichia coli metabolite . It is also related to or classified as copper group element atom , metal allergen .


The molecule <smiles>CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC</smiles> is the dihexadecyl ester of phosphoric acid. It is also related to or classified as dialkyl phosphate .


The molecule <smiles>CN(C(=[SH+])C1=CC=CC=C1)[N-]C(=O)CC(=O)[N-]N(C)C(=[SH+])C2=CC=CC=C2.[Cu]</smiles> is the copper coordination entity formed from elesclomol by coordination to copper via the thiocarbonyl and hydrazino groups. It has a role as an apoptosis inducer and an antineoplastic agent. It contains an elesclomol.


The molecule <smiles>OC1CN[C@@H](C1)C(O)=O</smiles> <smiles>OC1CN[C@@H](C1)C(O)=O</smiles> is the L-stereoisomer of 4-hydroxyproline. It is a conjugate acid of 4-hydroxy-L-prolinate . It is also related to or classified as 4-hydroxyproline  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-proline derivative .


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)COC4=CC=CC=C4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenoxyacetic acid. It derives from a phenoxyacetic acid.


The molecule <smiles>O(C1=C(O)C(OC)=CC(=C1)C=C)C</smiles> <smiles>O(C1=C(O)C(OC)=CC(=C1)C=C)C</smiles> is 4-Vinylsyringol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CC[C@@H]([C@]25CO5)OC(=O)C(C)C)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.


The molecule <smiles>O=I(=O)([O-])([O-])[O-]</smiles> <smiles>O=I(=O)([O-])([O-])[O-]</smiles> is (TBPY-5)-pentaoxoiodate(3-). It is also related to or classified as pentaoxoiodate(3-)  . It is also related to or classified as trivalent inorganic anion .


The molecule <smiles>[O-]C(=O)C1CSCCN1</smiles> <smiles>[O-]C(=O)C1CSCCN1</smiles> is the conjugate base of thiomorpholine-3-carboxylic acid. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as thiomorpholines .


The molecule <smiles>CCC(C)C(=O)c1c(O)cc(OC)c(C)c1O</smiles> <smiles>CCC(C)C(=O)c1c(O)cc(OC)c(C)c1O</smiles> is Aspidinol D. It has the role of metabolite . Its functional parent is phloroglucinol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C(CCCCC[C@H]([C@H](C)[NH3+])[NH3+])(=O)[O-]</smiles> <smiles>C(CCCCC[C@H]([C@H](C)[NH3+])[NH3+])(=O)[O-]</smiles> is (7R,8S)-7,8-diammoniononanoate. It is a conjugate acid of (7R,8S)-7,8-diaminononanoic acid . It is also related to or classified as 7,8-diaminononanoate cation  .


The molecule <smiles>OS(S)=O</smiles> <smiles>OS(S)=O</smiles> is sulfurothious S-acid. It is a conjugate acid of thiosulfite(1-) . It is also related to or classified as thiosulfurous acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)NC(=O)C)O[C@H]6[C@@H]([C@H](O[C@H]([C@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)CO[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)CO)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O</smiles> is an amino oligosaccharide (tetradecasaccharide) consisting of three trisaccharide units, each consisting of two beta-D-galactose residues and one N-acetyl-beta-D-glucosamine residue all linked (1->4), two of the units of which are linked (1->2) and (1->4) to a single alpha-D-mannose residue and the other linked (1->2) to another alpha-D-mannose residue, with the two mannose residues being linked (1->3) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[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)O)O</smiles> is a triterpenoid saponin that is a trisaccharide derivative of madecassic acid. Isolated from Centella asiatica, it exhibits anti-inflammatory, antioxidant and antirheumatic activities. It has a role as an antioxidant, an anti-inflammatory agent, an antirheumatic drug, a vulnerary and a plant metabolite. It is a pentacyclic triterpenoid, a trisaccharide derivative, a carboxylic ester and a triterpenoid saponin. It derives from a madecassic acid. It derives from a hydride of an ursane.


The molecule <smiles>COc1cc(O)c(C(=O)CC(C)C)c(O)c1C</smiles> <smiles>COc1cc(O)c(C(=O)CC(C)C)c(O)c1C</smiles> is aspidinol C. It has the role of metabolite . Its functional parent is phloroglucinol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(C)OC</smiles> is an ether compound having methyl and isopropyl as the two alkyl groups. It has a role as an anaesthetic.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> is Okanin 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Ins-1-P-Cer(t18:0/2-OH-24:0) . It is a conjugate acid of Man-beta1-6-Ins-1-P-Cer(t18:0/2-OH-24:0)(1-) . It is also related to or classified as mannosylinositol phosphophytoceramide  .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a 12-HPEPE in which the hydroperoxy group at positions 12 has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 12(S)-HpEPE(1-).


The molecule <smiles>[H]C(=CC(=O)C(O)=O)c1sc2ccccc2c1O</smiles> <smiles>[H]C(=CC(=O)C(O)=O)c1sc2ccccc2c1O</smiles> is A 2-oxo monocarboxylic acid that is 2-oxobut-3-enoic acid in which one of the methyl hydrogens is substituted by a 3-hydroxy-1-benzothiophen-2-yl group. It is a conjugate acid of 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as 1-benzothiophenes .


The molecule <smiles>N1CCCNCCCCNC(C=CC=2C=C(C(=CC2)OS(O)(=O)=O)OC=3C=CC(=CC3)C=CC1=O)=O</smiles> <smiles>N1CCCNCCCCNC(C=CC=2C=C(C(=CC2)OS(O)(=O)=O)OC=3C=CC(=CC3)C=CC1=O)=O</smiles> is A spermidine alkaloid with formula C25H29N3O7S that is biosynthesised by Arabidopsis thaliana. It has the role of plant metabolite . Its functional parent is 4-coumaric acid . It is also related to or classified as secondary carboxamide  .      It is also related to or classified as enamide  . It is also related to or classified as aromatic ether , cyclic ether , aryl sulfate , spermidine alkaloid , secondary amino compound , azamacrocycle .


The molecule <smiles>CC(C)(C/C(=N\\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It derives from an isobutylglucosinolic acid. It is a conjugate acid of a glucoconringiin(1-).


The molecule <smiles>[H][C@]12C[C@@]3([H])C(CC)=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1ccccc31)N2C</smiles> <smiles>[H][C@]12C[C@@]3([H])C(CC)=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1ccccc31)N2C</smiles> is alstophyllan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>O=C([C@H]1CO[C@@H](C1)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> <smiles>O=C([C@H]1CO[C@@H](C1)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is hyperione B, (rel)-. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>O[Si](O)(O)[O-]</smiles> is a monovalent inorganic anion that consists of silicic acid in which one of the four OH groups has been deprotonated. It is a silicate ion and a monovalent inorganic anion. It is a conjugate base of a silicic acid. It is a conjugate acid of a dihydrogensilicate(2-).


The molecule <smiles>CCN1C(=O)C2=C(CC(S2)C)N=C1SCC(=O)NC3=NN=C(S3)SCC</smiles> <smiles>CCN1C(=O)C2=C(CC(S2)C)N=C1SCC(=O)NC3=NN=C(S3)SCC</smiles> is 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O)O</smiles> is a disaccaride that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-D-glucopyranoside. It is an alpha-D-glucoside and a glycosylgalactose. It derives from an alpha-D-galactose.


The molecule <smiles>S(OC=1C=C2OC(C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2OC(C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> is Luteolin 7-sulfate-3'-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. Its functional parent is Ins-1-P-Cer(t18:0/26:0) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(t20:0)  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesteryl ester resulting from the formal condensation of the carboxy group of all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with the hydroxy group of cholesterol. It is a cholesteryl ester and a polyunsaturated fatty ester. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>[H][C@]12N3CCCC11CCC4(CC1)Nc1ccccc1[C@]24CC3</smiles> <smiles>[H][C@]12N3CCCC11CCC4(CC1)Nc1ccccc1[C@]24CC3</smiles> is aspidofractinine. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>C1=CC=C(C=C1)CCN2C(=O)C(C(=O)NC2=O)C(=O)C=CC3=CC=CC=C3</smiles> <smiles>C1=CC=C(C=C1)CCN2C(=O)C(C(=O)NC2=O)C(=O)C=CC3=CC=CC=C3</smiles> is LSM-31444. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)[NH3+])O)O)O</smiles> is polycationic form of chitosan arising from global protonation of the 2-amino groups; major species at pH 7.3. It is a conjugate acid of a chitosan.


The molecule <smiles>ClOOCl</smiles> <smiles>ClOOCl</smiles> is chlorine peroxide. It is also related to or classified as inorganic peroxide , dichlorine dioxide .


The molecule <smiles>NC(=O)NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> <smiles>NC(=O)NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> is dianion of N(2)-succinyl-L-citrulline arsing from deprotonation of both carboxylic acid groups. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>O=C([C@H]1CO[C@H](C1)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> <smiles>O=C([C@H]1CO[C@H](C1)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is hyperione A, (rel)-. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin (penicillin G) by the epsilon-amino group of the L-lysine molecule. It contains a benzylpenicilloyl group. It derives from a benzylpenicillin.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Ins-1-P-Cer(t18:0/24:0) . It is a conjugate acid of Man-beta1-6-Ins-1-P-Cer(t18:0/24:0)(1-) . It is also related to or classified as mannosylinositol phosphophytoceramide  .


The molecule <smiles>CC1(C(=O)N(C(=O)[N+](=O)C1=O)C)C2=CCCCC2</smiles> is an organic cation that is 1,2,4,6-tetraoxohexahydropyrimidin-1-ium substituted by a cyclohex-1-en-1-yl group at position 5 and methyl groups at positions 3 and 5.


The molecule <smiles>O(C1=C(C=C(O)C=C1C)C)CC(O)C</smiles> <smiles>O(C1=C(C=C(O)C=C1C)C)CC(O)C</smiles> is 4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>[N+]=1(C2=C(C=CC=C2)C(=CC1)C(=C3N(C4=C(S3)C=CC=C4)C)[H])CCC[N+](CCC[N+](CCC[N+]=5C6=C(C=CC=C6)C(=CC5)C(=C7N(C8=C(S7)C=CC=C8)C)[H])(C)C)(C)C</smiles> <smiles>[N+]=1(C2=C(C=CC=C2)C(=CC1)C(=C3N(C4=C(S3)C=CC=C4)C)[H])CCC[N+](CCC[N+](CCC[N+]=5C6=C(C=CC=C6)C(=CC5)C(=C7N(C8=C(S7)C=CC=C8)C)[H])(C)C)(C)C</smiles> is the tetracation of ToTo-1 dye. It has the role of fluorochrome . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as cyanine dye , quinolinium ion , benzothiazolium ion .


The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O[C@@H]5O[C@@H]([C@H](N)[C@@H]([C@H]5O)O[C@@H]6OC[C@@H](O)[C@@H]([C@H]6O)O)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)NCC(=O)O</smiles> <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O[C@@H]5O[C@@H]([C@H](N)[C@@H]([C@H]5O)O[C@@H]6OC[C@@H](O)[C@@H]([C@H]6O)O)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)NCC(=O)O</smiles> is Pradimicin E. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CS(=O)(=O)O.C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of trovafloxacin and methanesulfonic acid. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antibacterial drug, an antimicrobial agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a trovafloxacin(1+).


The molecule <smiles>CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\C(C)=C\C[C@H](O)[C@H](C)[C@@H](OC(=O)[C@H](C)N(C)C1=O)C(\C)=C\C)[C@@H](C)CC</smiles> <smiles>CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\C(C)=C\C[C@H](O)[C@H](C)[C@@H](OC(=O)[C@H](C)N(C)C1=O)C(\C)=C\C)[C@@H](C)CC</smiles> is Lagunamide B. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3C(=O)C5=CC=CC=N5)CO</smiles> <smiles>C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3C(=O)C5=CC=CC=N5)CO</smiles> is LSM-11632. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an isocitrate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(d18:0/2-OH-26:0) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(d20:0)  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)C</smiles> is Kaempferol 3-(6-acetylgalactoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H](C(=O)N[C@@H]1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)NC(=O)CC4=CC(=CC(=C4)F)F</smiles> is an L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of N-[(3,5-difluorophenyl)acetyl]-L-alanine with the amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one. An inhibitor of memapsin 2 (gamma-secretase). It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a 1,4-benzodiazepinone, a L-alanine derivative and a difluorobenzene.


The molecule <smiles>Oc1ccc2c(oc3c([As]4SCCS4)c(O)ccc3c2=O)c1[As]1SCCS1</smiles> <smiles>Oc1ccc2c(oc3c([As]4SCCS4)c(O)ccc3c2=O)c1[As]1SCCS1</smiles> is HOxAsH-bis(1,2-ethanedithiol). It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>CN(C)C([S-])=S</smiles> <smiles>CN(C)C([S-])=S</smiles> is A member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dimethyldithiocarbamic acid. The major species at pH 7.3. It is also related to or classified as dithiocarbamate anions  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)COC(=O)C)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6O[C@@H]7[C@@H]([C@H]([C@@H](O[C@H]7O[C@H]8[C@H]([C@@H](O[C@H]([C@@H]8O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OCCN)NC(=O)C)O)C)O)O)C)O)O)NC(=O)C)O)C)O)O)O)O)O</smiles> is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the N-acetylglucosamine residue five residues from the reducing end acetylated on O-6.


The molecule <smiles>CC1=CC(=C(C=C1)C)C(C)NC(=O)C2=CC=C(O2)Br</smiles> <smiles>CC1=CC(=C(C=C1)C)C(C)NC(=O)C2=CC=C(O2)Br</smiles> is 5-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=Cc1oc2cc(ccc2[n+]1CCCCCC(O)=O)S([O-])(=O)=O)C([H])=C1Oc2cc(ccc2N1CCCCCC(O)=O)S(O)(=O)=O</smiles> <smiles>[H]C(=Cc1oc2cc(ccc2[n+]1CCCCCC(O)=O)S([O-])(=O)=O)C([H])=C1Oc2cc(ccc2N1CCCCCC(O)=O)S(O)(=O)=O</smiles> is Cy2 dye. It has the role of fluorochrome . It is also related to or classified as cyanine dye .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]</smiles> is an N-acyl-L-aspartate(2-) obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)-L-aspartic acid. It has a role as a plant metabolite. It is a conjugate base of a N-(indole-3-acetyl)-L-aspartic acid.


The molecule <smiles>O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)[C@@H](O)[C@H]2O)[C@@H](O)C(O[C@@H]6OC[C@@H](O)[C@H](O)C6O)[C@@H](O)C1C</smiles> <smiles>O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)[C@@H](O)[C@H]2O)[C@@H](O)C(O[C@@H]6OC[C@@H](O)[C@H](O)C6O)[C@@H](O)C1C</smiles> is Kaempferol 3-xylosyl-(1->3)-rhamnosyl-(1->6)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)C(=O)c1ccc(O)cc1</smiles> <smiles>OC(=O)C(=O)c1ccc(O)cc1</smiles> is 4-hydroxyphenylglyoxylic acid. Its functional parent is glyoxylic acid . It is a conjugate acid of 4-hydroxyphenylglyoxylate . It is also related to or classified as phenols  .


The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC</smiles> is an isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3. It has a role as a mouse metabolite. It is an isoquinoline alkaloid and a member of isoquinolines. It derives from a coclaurine. It is a conjugate base of a (S)-3'-hydroxy-N-methylcoclaurinium(1+).


The molecule <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\C(C)=C\C[C@H](O)[C@@H]1C)[C@@H](C)CC)[C@H](C)CC</smiles> <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\C(C)=C\C[C@H](O)[C@@H]1C)[C@@H](C)CC)[C@H](C)CC</smiles> is Lagunamide A. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Ins-1-P-Cer(d18:0/2-OH-24:0) . It is a conjugate acid of Man-beta1-6-Ins-1-P-Cer(d18:0/2-OH-24:0)(1-) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(d18:0)  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of beta-D-mannose, beta-D-2-acetamido-2-deoxyglucose and alpha-D-2-acetamido-2-deoxyglucose residues joined by sequential (1->4)-linkages. It is an amino sugar and a trisaccharide derivative.


The molecule <smiles>[O-]C(=O)CS</smiles> <smiles>[O-]C(=O)CS</smiles> is thioglycolate(1-). Its functional parent is glycolate . It is a conjugate acid of thioglycolate(2-) . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> is N-[(5S,6S,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12Cc3ccc(Oc4cccc(C[C@@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)c4)cc3</smiles> <smiles>[H][C@@]12Cc3ccc(Oc4cccc(C[C@@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)c4)cc3</smiles> is berbaman. It is also related to or classified as benzylisoquinoline alkaloid , benzyltetrahydroisoquinoline , isoquinoline alkaloid fundamental parent , alkaloid fundamental parent .


The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is henicosanoic acid substituted by a methyl group at position 20. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a henicosanoic acid.


The molecule <smiles>[O-][W](=O)(=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt having tungstate as the counterion. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones. It has a role as a reagent. It contains a tungstate.


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](CO)OP(=O)(O)O)O</smiles> is a pterin phosphate that is 7,8-dihydroneopterin carrying a single monophosphate substituent at position 2'. It is a dihydropterin, a member of neopterins and a pterin phosphate. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydroneopterin 2'-phosphate(2-).


The molecule <smiles>O1[C@@H](C(O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=3OC(CC(=O)C3C(O)=C2)C4=CC=CC=C4)CO</smiles> <smiles>O1[C@@H](C(O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=3OC(CC(=O)C3C(O)=C2)C4=CC=CC=C4)CO</smiles> is Dihydrowogonin 7-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12C[C@@H](O)[C@@]3([H])[C@]4(COC(=O)[C@]3(C1)C(=O)C2=C)[C@@H]1CC[C@@]2(C)CO[C@H](O1)[C@@]42[H]</smiles> <smiles>[H][C@@]12C[C@@H](O)[C@@]3([H])[C@]4(COC(=O)[C@]3(C1)C(=O)C2=C)[C@@H]1CC[C@@]2(C)CO[C@H](O1)[C@@]42[H]</smiles> is Sculponeatin C. It has the role of metabolite . It is also related to or classified as furofuran .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(d18:0/26:0) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(d20:0)  .


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxyicosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyicoscanoyl-CoA; major species at pH 7.3. It is a 3-hydroxyicosanoyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxyicosanoyl-CoA.


The molecule <smiles>NC(=O)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> <smiles>NC(=O)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> is the N(2)-succinoyl derivative of L-citrulline. Its functional parent is L-citrulline . It is a conjugate acid of N(2)-(3-carboxylatopropionyl)-L-citrullinate . It is also related to or classified as N2-acyl-L-ornithine .


The molecule <smiles>COc1cc2c3C[C@@H]4CCCN4Cc3c3ccc(OC)c(OC)c3c2cc1OC</smiles> <smiles>COc1cc2c3C[C@@H]4CCCN4Cc3c3ccc(OC)c(OC)c3c2cc1OC</smiles> is (-)-Tylocrebrine. It is also related to or classified as organonitrogen heterocyclic compound , organic heteropentacyclic compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (11R)-11-hydroxylauric acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It derives from an (11R)-11-hydroxylauric acid.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CC=C4[C@@]3(CC[C@@H](C4)O)C</smiles> is a hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21. It has a role as a mouse metabolite. It is a hydroxypregnenolone, a 21-hydroxy steroid and a primary alpha-hydroxy ketone.


The molecule <smiles>O1[C@](C[C@@H](O)[C@H](O)C1C)(C2=C(O)C3=C(OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC3=O)C=C2O)[H]</smiles> <smiles>O1[C@](C[C@@H](O)[C@H](O)C1C)(C2=C(O)C3=C(OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC3=O)C=C2O)[H]</smiles> is Rhamnellaflavoside C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@@H]2C</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@@H]2C</smiles> is Ludongnin I. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Ins-1-P-Cer(d18:0/24:0) . It is a conjugate acid of Man-beta1-6-Ins-1-P-Cer(d18:0/24:0)(1-) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(d18:0)  .


The molecule <smiles>C1=C(NC=N1)C[C@H](C(=O)O)N</smiles> is an optically active form of histidine having D-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a D-alpha-amino acid and a histidine. It is a conjugate base of a D-histidinium(1+). It is a conjugate acid of a D-histidinate(1-). It is an enantiomer of a L-histidine. It is a tautomer of a D-histidine zwitterion.


The molecule <smiles>CC(C)(C)NC(=O)C(C1=CC=C(C=C1)Cl)N(CC2=CC=CO2)C(=O)CCl</smiles> <smiles>CC(C)(C)NC(=O)C(C1=CC=C(C=C1)Cl)N(CC2=CC=CO2)C(=O)CCl</smiles> is N-tert-butyl-2-[(2-chloro-1-oxoethyl)-(2-furanylmethyl)amino]-2-(4-chlorophenyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxytetradecanoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (R)-3-hydroxytetradecanoic acid. It is a conjugate acid of a (R)-3-hydroxytetradecanoyl-CoA(4-).


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO</smiles> is a monosaccharide derivative that is trans-sinapyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a hepatoprotective agent and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a primary alcohol and a dimethoxybenzene. It derives from a trans-sinapyl alcohol.


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@H]2C</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@H]2C</smiles> is Ludongnin H. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)C4O)CO)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)C4O)CO)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is Quercetin 3-galactoside-7-neohesperidoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is N-(2,3-dihydroxyhexacosanoyl)-(4R)-hydroxysphinganine . It is a conjugate acid of Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-) . It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a bile acid anion that is the conjugate base of lithocholic acid. It has a role as a human metabolite and a mouse metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a lithocholic acid.


The molecule <smiles>C1=CC(=CC(=C1)[N+]#N)C(=O)[O-]</smiles> is the aromatic diazonium ion that is diazotised 3-aminobenzoic acid. It has a role as a hapten. It derives from a benzoate.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is the conjugate base of cerotic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acid anion, a fatty acid anion 26:0 and an omega-methyl fatty acid anion. It is a conjugate base of a hexacosanoic acid.


The molecule <smiles>C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>C1CC2=C(C=CC(=C2)O)OC1</smiles> is a chromanol that is chromane in which the hydrogen at position 6 is replaced by a hydroxy group. It is a chromanol and a member of phenols. It derives from a hydride of a chromane.


The molecule <smiles>O[C@@]12[C@]3([C@@]([C@@]4([C@](CC3)(C[C@@H](O)CC4)[H])C)([C@H](O)C(=O)[C@@]1([C@H](CC2)C=5C=CC(OC5)=O)C)[H])[H]</smiles> <smiles>O[C@@]12[C@]3([C@@]([C@@]4([C@](CC3)(C[C@@H](O)CC4)[H])C)([C@H](O)C(=O)[C@@]1([C@H](CC2)C=5C=CC(OC5)=O)C)[H])[H]</smiles> is Arenobufagin. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@H]2C</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@H]2C</smiles> is Ludongnin G. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is (4R)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine . It is a conjugate acid of Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-) . It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- 9,11- and 22,23-positions as well as a 3beta-hydroxy group. It has a role as a biomarker and a metabolite. It is an ergostanoid, a 3beta-sterol and a member of phytosterols.


The molecule <smiles>CC(=O)C1=CC=CN1</smiles> is a pyrrole carrying an acetyl substituent at the 2-position. It is a member of pyrroles, a methyl ketone and an aromatic ketone.


The molecule <smiles>CC(C)[C@H]1/C=C/C(=O)NCC/C=C/[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O</smiles> is a syrbactin that has a (3E,9E)-2,7-dioxo-1,6-diazacyclododeca-3,9-diene skeleton that is substituted by an isopropyl group at position 5 and by a [(2S)-2-({[(1S)-1-carboxy-2-methylpropyl]carbamoyl}amino)-3-methylbutanoyl]nitrilo group at the 8-pro-S position. It is produced by the pathogenic bacterium Pseudomonas syringae pv. syringae. It has a role as a bacterial metabolite. It is a member of ureas, a monocarboxylic acid, a syrbactin and a homodetic cyclic peptide.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid (also known as gondoic acid) with one of the primary hydroxy groups of glycerol. It is an organic molecular entity and a 1-monoglyceride.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@H](CO1)NC=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the conjugate base of 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate, arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate.


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@@H]2C</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@@H]2C</smiles> is Ludongnin F. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12</smiles> <smiles>[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12</smiles> is A cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome . It is also related to or classified as cyanine dye , quinolinium ion , benzothiazolium ion .


The molecule <smiles>O([C@@H]1C(O)[C@@H](OC([C@@H]1O)C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(OC)C4)C5=CC(O)=C(O)C=C5)C(O)C(O)[C@H]2O)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> <smiles>O([C@@H]1C(O)[C@@H](OC([C@@H]1O)C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(OC)C4)C5=CC(O)=C(O)C=C5)C(O)C(O)[C@H]2O)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is rhamnetin 3-rhamninoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is N-(2-hydroxytetracosanoyl)phytosphingosine . It is a conjugate acid of Ins-1-P-Cer(t18:0/2-OH-24:0)(1-) . It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>[H]C(=Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>[H]C(=Cc1ccc(O)cc1)C(O)=O</smiles> is A coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. It has the role of plant metabolite . It is a conjugate acid of 4-coumarate . It is also related to or classified as coumaric acid .


The molecule <smiles>CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(1-oxo-1,3-dihydroisoindol-2-yl)phenyl group. Initially used as an anti-inflammatory and analgesic, it was withdrawn from the market due to causing severe gastrointestinal bleeding. It has been subsequently found to increase production of the survival motor neuron protein. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a monocarboxylic acid, a member of isoindoles and a gamma-lactam. It derives from a propionic acid.


The molecule <smiles>C1CN(CCC1C(=O)NC2=CC=CC(=C2)C3=CC(=CC=C3)Cl)CC4CCOC4</smiles> <smiles>C1CN(CCC1C(=O)NC2=CC=CC(=C2)C3=CC(=CC=C3)Cl)CC4CCOC4</smiles> is N-[3-(3-chlorophenyl)phenyl]-1-(3-oxolanylmethyl)-4-piperidinecarboxamide.  It is also related to or classified as organochlorine compound  . It is also related to or classified as biphenyls .


The molecule <smiles>CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3</smiles> is a member of the class of isoflavones that is isoflavone in which the hydrogen at position 7 is replaced by an isopropoxy group. A synthetic isoflavone, it was formerly used for the treatment of osteoporosis, although a randomised controlled study failed to show any benefit. It is still used to prevent osteoporosis in post-menopausal women. It has a role as a bone density conservation agent. It is a member of isoflavones and an aromatic ether.


The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])[C@]4(COC(=O)[C@]3(C1)C(=O)[C@@H]2C)[C@H](CCC(C)(C)[C@H]4C=O)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])[C@]4(COC(=O)[C@]3(C1)C(=O)[C@@H]2C)[C@H](CCC(C)(C)[C@H]4C=O)OC(C)=O</smiles> is rabdosichuanin A. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C</smiles> <smiles>[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C</smiles> is the tetracation of ToTo-3 dye. It has the role of fluorochrome . It is also related to or classified as iminium ion , cyanine dye , quinolinium ion , benzothiazolium ion .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Rhamnocitrin 3-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is N-hexacosanoylphytosphingosine . It is a conjugate acid of Ins-1-P-Cer(t18:0/26:0)(1-) . It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>C[C@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> <smiles>C[C@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> is A 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has S configuration. It is also related to or classified as 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine  .