The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of two D-glucose residues (one at the reducing end), one N-acetyl-D-glucosamine residue, one D-galactose residue and one L-fucose residue, linked as shown. It is also related to or classified as amino pentasaccharide .


The molecule <smiles>Cc1ccc2ccccc2c1</smiles> <smiles>Cc1ccc2ccccc2c1</smiles> is A  methylnaphthalene carrying a methyl substituent at position 2. It is also related to or classified as methylnaphthalene .


The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O</smiles> <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O</smiles> is A carotenol having the structure of 1,2-dihydro-psi,psi-carotene with a hydroxy function at C-1. It has the role of bacterial metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as carotenol .


The molecule <smiles>[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl</smiles> <smiles>[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl</smiles> is an ammonium salt comprising separate ammonium cations and octahedral [PtCl6](2-) anions. It is also related to or classified as ammonium salt .


The molecule <smiles>C[C@](N)(CCC(N)=O)C(O)=O</smiles> <smiles>C[C@](N)(CCC(N)=O)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-glutamine substituted by a methyl group at position 2. Its functional parent is L-glutamine . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C(=O)C(=O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(=O)CC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C(=O)C(=O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(=O)CC1(C)C</smiles> is A carotenone that consists of beta,beta-carotene bearing four oxo substituents at positions 2, 2', 4 and 4'. It is also related to or classified as carotenone .


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)CC(C(=O)O)C[C@H]2C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)CC(C(=O)O)C[C@H]2C</smiles> is Tanzawaic acid F. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O=C1O[C@H](CCC[C@H]([C@]2([C@H]3C1=C(O[C@H]3[C@@H](O)CC2=O)/C=C/C=C/C=C/C(=O)O)O)O)C</smiles> <smiles>O=C1O[C@H](CCC[C@H]([C@]2([C@H]3C1=C(O[C@H]3[C@@H](O)CC2=O)/C=C/C=C/C=C/C(=O)O)O)O)C</smiles> is Dictyophaeric acid B. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[Cl-].[H]C(Cl)=C([H])C[N+]12CN3CN(CN(C3)C1)C2</smiles> <smiles>[Cl-].[H]C(Cl)=C([H])C[N+]12CN3CN(CN(C3)C1)C2</smiles> is A quaternary ammonium salt derived from hexamethylenetetramine; used as a preservative in many cosmetics and industrial substances. Also acts as a disinfectant and allergenic agent. It has the role of antibacterial agent . It has the role of disinfectant . It has the role of allergen . It has the role of hapten . Its functional parent is hexamethylenetetramine .  It is also related to or classified as organochlorine compound  . It is also related to or classified as quaternary ammonium salt .


The molecule <smiles>O=C1O[C@H](CCCC(=O)CCC[C@@H]2[C@@H](C=3C1=C(O)C=C(O)C3)O2)C</smiles> <smiles>O=C1O[C@H](CCCC(=O)CCC[C@@H]2[C@@H](C=3C1=C(O)C=C(O)C3)O2)C</smiles> is (2R,4R,12S)-16,18-dihydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-8,14-dione. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>OC(=O)Cc1ccccc1N=C1C(Cl)=CC(=O)C=C1Cl</smiles> <smiles>OC(=O)Cc1ccccc1N=C1C(Cl)=CC(=O)C=C1Cl</smiles> is A quinone imine that is a metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation. It has the role of metabolite . Its functional parent is diclofenac . It is also related to or classified as organochlorine compound  . It is also related to or classified as quinone imine .


The molecule <smiles>O=C1OC(=O)C(=C1/C=C/CC)CC(/C=C(\C(=O)O)/C(C(=O)O)CCC(=O)O)CC</smiles> <smiles>O=C1OC(=O)C(=C1/C=C/CC)CC(/C=C(\C(=O)O)/C(C(=O)O)CCC(=O)O)CC</smiles> is 7-(4-But-1-enyl-2,5-dioxo-2,5-dihydro-furan-3-ylmethyl)-4,5-dicarboxy-non-5-enoic acid. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(CO)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O</smiles> <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(CO)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O</smiles> is A carotenol that consists of 1,2-dihydro-psi,psi-carotene bearing two hydroxy substituents at positions 1 and 20. It is also related to or classified as carotenol .


The molecule <smiles>O=C/1N2[C@H](OCC)CC[C@H]2C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C</smiles> <smiles>O=C/1N2[C@H](OCC)CC[C@H]2C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C</smiles> is Aspamide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1/C(/C(O)=C(C)C([C@]1(O)C)=O)=C(/O)\C=C\C=C\C</smiles> <smiles>O=C1/C(/C(O)=C(C)C([C@]1(O)C)=O)=C(/O)\C=C\C=C\C</smiles> is Oxosorbicillinol.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .


The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](NC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2</smiles> <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](NC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2</smiles> is P371A1.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>C[C@@](O)(CC(O)=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@@](O)(CC(O)=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> is Iresinin I. Its functional parent is betanidin .  It is also related to or classified as glycoside  . It is also related to or classified as betalain .


The molecule <smiles>CC(\C=C\C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C/C=C(C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1</smiles> <smiles>CC(\C=C\C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C/C=C(C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1</smiles> is an epoxycarotenol that consists of 5,6,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol having epoxy groups at the 5,8- and 5',8'-positions. It is also related to or classified as epoxycarotenol .


The molecule <smiles>[Ir]</smiles> <smiles>[Ir]</smiles> is iridium atom. It is also related to or classified as cobalt group element atom , platinum group metal atom .


The molecule <smiles>O=C(OCCCCCCCCCC(C)C)C1=C(N)C=CC(=C1)O</smiles> <smiles>O=C(OCCCCCCCCCC(C)C)C1=C(N)C=CC(=C1)O</smiles> is BU-4601 C. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>Cl.CN[C@@H](C)Cc1ccccc1</smiles> <smiles>Cl.CN[C@@H](C)Cc1ccccc1</smiles> is A hydrochloride having methamphetamine as the base component. It is also related to or classified as hydrochloride .


The molecule <smiles>O=C1OC([C@@]2(C(=C)[C@]34O[C@@]56C(=O)O[C@@]([C@H]3OC(=O)C)(C)C([C@@]6([C@@]4(C)[C@@H](C2)OC(=O)C)C(=O)O[C@@H]5C)=C)C=C1)(C)C</smiles> <smiles>O=C1OC([C@@]2(C(=C)[C@]34O[C@@]56C(=O)O[C@@]([C@H]3OC(=O)C)(C)C([C@@]6([C@@]4(C)[C@@H](C2)OC(=O)C)C(=O)O[C@@H]5C)=C)C=C1)(C)C</smiles> is Acetoxydehydroaustin B. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[Pt]</smiles> <smiles>[Pt]</smiles> is platinum. It is also related to or classified as nickel group element atom , platinum group metal atom .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1</smiles> is an epoxycarotenol that consists of 5,6,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol having epoxy groups at the 5,6- and 5',8'-positions. It is also related to or classified as epoxycarotenol .


The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14C([C@@]5(O)C[C@H]6C[C@H](OC(=O)[C@@H](NC)C(C)C)C[C@@H](N6C[C@@]5(C4)NC)C)(C)C</smiles> <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14C([C@@]5(O)C[C@H]6C[C@H](OC(=O)[C@@H](NC)C(C)C)C[C@@H](N6C[C@@]5(C4)NC)C)(C)C</smiles> is Citrinadin C. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of cephalexin. It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1cc(O)c(cc1S(O)(=O)=O)S(O)(=O)=O</smiles> <smiles>CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1cc(O)c(cc1S(O)(=O)=O)S(O)(=O)=O</smiles> is an iminium ion that is a dark bluish synthetic dye used as a food colouring agent. It has the role of dye . It has the role of allergen . It is also related to or classified as iminium ion .


The molecule <smiles>[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C1=O)C(C)(C)C</smiles> <smiles>[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C1=O)C(C)(C)C</smiles> is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is tert-butyl. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as apratoxin  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>O=C(O[C@H](CC(=O)OC)C)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)CO)C)C</smiles> <smiles>O=C(O[C@H](CC(=O)OC)C)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)CO)C)C</smiles> is Talapolyester C. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> <smiles>O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> is A hydrate of cephalexin consisting of equimolar amounts of hydrate and cephalexin. It has the role of antibacterial drug . It is also related to or classified as hydrate .


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC(C)C)C[C@H](C2)O</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC(C)C)C[C@H](C2)O</smiles> is Cyclo(4-hydroxy-R-Pro-S-Leu). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>NC(=O)c1cc(Br)c(O)c(Br)c1</smiles> <smiles>NC(=O)c1cc(Br)c(O)c(Br)c1</smiles> is A member of the class of benzamides carrying two bromo substituents at positions 3 and 5 as well as a hydroxy substituent at position 4. It has the role of xenobiotic metabolite .  It is also related to or classified as phenols  . It is also related to or classified as dibromobenzene  . It is also related to or classified as benzamides .


The molecule <smiles>S1C(=N[C@](C1)(C(=O)O)C)C([C@H](O)[C@H]2N([C@@H]([C@@H]3N=C(C4=C(O)C=CC=C4CCCCC)SC3)SC2)C)(C)C</smiles> <smiles>S1C(=N[C@](C1)(C(=O)O)C)C([C@H](O)[C@H]2N([C@@H]([C@@H]3N=C(C4=C(O)C=CC=C4CCCCC)SC3)SC2)C)(C)C</smiles> is Micacocidin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCC=CCCCCC</smiles> is (4Z)-decenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain 3-substituted propanoyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tricosanol .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino pentasaccharide antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has the role of antigen . It is also related to or classified as amino pentasaccharide .


The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(O)C=4C(=O)C=CC4C=C3C=C2O</smiles> <smiles>O=C1C2=C(OC(=C1)C)C3=C(O)C=4C(=O)C=CC4C=C3C=C2O</smiles> is Euplectin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tricosanol .


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tricosanol .


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@](CC4=C3O)(O)C)C5OC(C(OC6OC(C(OC7OC(C(=O)CC7)C)CC6)C)C(C5)O)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@](CC4=C3O)(O)C)C5OC(C(OC6OC(C(OC7OC(C(=O)CC7)C)CC6)C)C(C5)O)C</smiles> is N05WA963C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O=C/1N2[C@@](OCC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> <smiles>O=C/1N2[C@@](OCC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> is (-)-aspamide D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1(C=C(OC(C1C)=O)/C(/C)=C/C)O</smiles> <smiles>C=1(C=C(OC(C1C)=O)/C(/C)=C/C)O</smiles> is A member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, hydroxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. It is also related to or classified as nectriapyrones , organic hydroxy compound .


The molecule <smiles>OC(=O)CC1=CC(=O)C=C\C\1=N/c1c(Cl)cccc1Cl</smiles> <smiles>OC(=O)CC1=CC(=O)C=C\C\1=N/c1c(Cl)cccc1Cl</smiles> is A quinone imine that is a metabolite of diclofenac arising from 5-hydroxylation followed by oxidation. It has the role of drug metabolite . Its functional parent is diclofenac . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monocarboxylic acid , quinone imine .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(=O)CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(=O)CCC=CCCCCC</smiles> is 3-oxo-(6Z)-dodecenoyl-CoA(4-). It is also related to or classified as medium-chain 3-oxoacyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C=1(C=C(OC(C1C)=O)/C(/C)=C/C)OC</smiles> <smiles>C=1(C=C(OC(C1C)=O)/C(/C)=C/C)OC</smiles> is A member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, methoxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. A fungal metabolite that has been induced in the rice blast fungus Pyricularia oryzae by overexpression of a polyketide synthase gene (NEC1) and an O-methyltransferase gene (NEC2). It has the role of fungal metabolite . Its functional parent is desmethylnectriapyrone . It is also related to or classified as nectriapyrones .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCCC=CCCCCC</smiles> is (6Z)-dodecenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain 3-substituted propanoyl-CoA(4-)  .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is the 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders. It has the role of anti-inflammatory drug . It has the role of antipruritic drug . Its functional parent is clocortolone .  It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as pivalate ester  .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 20-oxo steroid , fluorinated steroid , chlorinated steroid .


The molecule <smiles>CCCCCCCCCCCC(O)CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(O)CCCCCCCCCC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 11. It has the role of animal metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as docosanol .


The molecule <smiles>[H]N1[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C(=O)N([H])[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C1=O)C(C)(C)C</smiles> <smiles>[H]N1[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C(=O)N([H])[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C1=O)C(C)(C)C</smiles> is apratoxin B. It is also related to or classified as apratoxin  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>C1=CC=C(C(=C1/C=C/C=C/[C@H]([C@H](C)O)O)CO)O</smiles> <smiles>C1=CC=C(C(=C1/C=C/C=C/[C@H]([C@H](C)O)O)CO)O</smiles> is A hydroxybenzyl alcohol that is pyriculariol in which the aldehyde goup has been reduced to the corresponding alcohol. It has the role of fungal metabolite . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as hydroxybenzyl alcohol , heptaketide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 2. It has the role of biomarker . It has the role of bacterial metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as docosanol .


The molecule <smiles>[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C1=O)C([H])(C)C</smiles> <smiles>[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C1=O)C([H])(C)C</smiles> is apratoxin C. It is also related to or classified as apratoxin  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>C1=CC=C(C(=C1/C=C/C=C/[C@H]([C@H](C)O)O)C([H])=O)O</smiles> <smiles>C1=CC=C(C(=C1/C=C/C=C/[C@H]([C@H](C)O)O)C([H])=O)O</smiles> is A member of the class of benzaldehydes that is salicylaldehyde which is substituted at position 6 by a (1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dien-1-yl group. An isomer of pyriculol. It has the role of fungal metabolite . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as secondary allylic alcohol  .   It is also related to or classified as phenols  . It is also related to or classified as benzaldehydes , triol , heptaketide .


The molecule <smiles>OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl</smiles> <smiles>OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl</smiles> is A monocarboxylic acid that is the 5-hydroxylated metabolite of diclofenac. It has the role of drug metabolite . It has the role of allergen . Its functional parent is diclofenac . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , secondary amino compound .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCCC=CCCCCC</smiles> is (2E,4E,8Z)-tetradecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as trans,trans-2,4-dienoyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as docosanol .


The molecule <smiles>C=1C=C(C(=C(C1)/C=C/[C@H]([C@H](/C=C/C)O)O)C([H])=O)O</smiles> <smiles>C=1C=C(C(=C(C1)/C=C/[C@H]([C@H](/C=C/C)O)O)C([H])=O)O</smiles> is A benzaldehyde that is salicylaldehyde which is substituted at position 6 by a (3R,4S,5E)-3,4-dihydroxyhepta-1,5-dien-1-yl group. It is a phytotoxic metabolite, isolated from the rice blast fungi Magnaporthe oryzae and Magnaporthe grisea. It has the role of fungal metabolite . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as secondary allylic alcohol  .   It is also related to or classified as phenols  . It is also related to or classified as benzaldehydes , triol , heptaketide .


The molecule <smiles>OC(=O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl</smiles> <smiles>OC(=O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl</smiles> is A monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has the role of drug metabolite . It has the role of allergen . Its functional parent is diclofenac . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , secondary amino compound .


The molecule <smiles>CCCCCCCCCCCCC(O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC(O)CCCCCCCCC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 10. It has the role of plant metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as docosanol .


The molecule <smiles>CCCCCCCCCCCCCC(O)CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as docosanol .


The molecule <smiles>C1=CC=C(C(=C1/C=C/[C@H]([C@H](/C=C/C)O)O)CO)O</smiles> <smiles>C1=CC=C(C(=C1/C=C/[C@H]([C@H](/C=C/C)O)O)CO)O</smiles> is A member of the class of benzyl alcohols resulting from the formal reduction of the aldehyde group of pyriculol. Produced by the rice blast fungus Magnaporthe oryzae. It has the role of fungal metabolite . Its functional parent is pyriculol . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as secondary allylic alcohol  .   It is also related to or classified as phenols  . It is also related to or classified as benzyl alcohols , tetrol , heptaketide .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCCCCC</smiles> is (3S,6Z)-3-hydroxydodecenoyl-CoA(4-). It is also related to or classified as medium-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>O=C/1N2[C@](OCC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> <smiles>O=C/1N2[C@](OCC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> is (+)-aspamide D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCC(O)CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCC(O)CCCCCCCCCC</smiles> is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 11. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as henicosanol .


The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is deaminoneuraminic acid in which the anomric configuration is alpha. It is a conjugate acid of deamino-alpha-neuraminate(1-) . It is also related to or classified as deaminoneuraminic acid  .


The molecule <smiles>CCCCCCCCCCCC(O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(O)CCCCCCCCC</smiles> is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 10. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as henicosanol .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is 7beta-hydroxycholesterol. Its functional parent is cholesterol . It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as oxysterol .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](O)[C@@H](O)C2)C(=O)O)O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H](C(O[C@@H]([C@@H]4O)CO[C@]5(O[C@]([C@@H]([C@@H](CO)O[C@]6(O[C@]([C@@H]([C@@H](CO)O[C@]7(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](O)[C@@H](O)C7)C(=O)O)O)([H])[C@H](O)[C@@H](O)C6)C(=O)O)O)([H])[C@H](O)[C@@H](O)C5)C(=O)O)O)NC(C)=O)NC(C)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](O)[C@@H](O)C2)C(=O)O)O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H](C(O[C@@H]([C@@H]4O)CO[C@]5(O[C@]([C@@H]([C@@H](CO)O[C@]6(O[C@]([C@@H]([C@@H](CO)O[C@]7(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](O)[C@@H](O)C7)C(=O)O)O)([H])[C@H](O)[C@@H](O)C6)C(=O)O)O)([H])[C@H](O)[C@@H](O)C5)C(=O)O)O)NC(C)=O)NC(C)=O</smiles> is A branched oligosacharide consisting of a tetrasaccharide chain of  deamino-alpha-neuraminyl (KDN), beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl and N-acetyl-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3), to the reducing-end N-acetyl-D-galactosamine residue of which is also linked (2->6) a single KDN or a (2->8)-linked chain of KDN residues, the number of KDN residues in the chain ranging between 1 and 9, with an average of 3. The diagram shows the structure with 3 KDN residues in the side-chain. It is also related to or classified as oligosaccharide  .


The molecule <smiles>CCCCCCCCCCCCCC(O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as henicosanol .


The molecule <smiles>O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O</smiles> <smiles>O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O</smiles> is an allaric acid anion that is the dianion resulting from the deprotonation of both the carboxy groups of allaric acid. It is also related to or classified as allaric acid anion .


The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as henicosanol .


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


The molecule <smiles>[H]C12CC3OC43CC(O)CCC4(C)C2([H])CCC5(C)C([H])(CCC15[H])C(C)CCCC(C)C</smiles> <smiles>[H]C12CC3OC43CC(O)CCC4(C)C2([H])CCC5(C)C([H])(CCC15[H])C(C)CCCC(C)C</smiles> is an epoxy steroid that is cholesterol which has an epoxy group whose oxygen is attached to the 5 and 6-positions.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as epoxy steroid , oxysterol .


The molecule <smiles>[H]C12C=CC(O)C3OC=4C(OCC(=O)O)=CC=C5C4C32CCN(C)C1C5</smiles> <smiles>[H]C12C=CC(O)C3OC=4C(OCC(=O)O)=CC=C5C4C32CCN(C)C1C5</smiles> is A morphinane alkaloid that is morphine in which the hydroxy group at position 3 is replaced by a carboxymethoxy group. It has the role of hapten . Its functional parent is morphine .   It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid , morphinane alkaloid , organic heteropentacyclic compound , tertiary amino compound .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an oligosaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has the role of epitope . It is also related to or classified as oligosaccharide phosphate , trisaccharide derivative .


The molecule <smiles>CCCCCCCCCCCC(O)CCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as icosanol .


The molecule <smiles>[H]C12C=CC(OC(=O)CCC(=O)O)C3OC=4C(O)=CC=C5C4C32CCN(C)C1C5</smiles> <smiles>[H]C12C=CC(OC(=O)CCC(=O)O)C3OC=4C(O)=CC=C5C4C32CCN(C)C1C5</smiles> is A morphinane alkaloid that is morphine in which the hydroxy group at position 6 is replaced by a hemisuccinoyl group. It has the role of opioid analgesic . It has the role of hapten . Its functional parent is morphine . It is also related to or classified as morphinane alkaloid , dicarboxylic acid monoester , organic heteropentacyclic compound , tertiary amino compound .


The molecule <smiles>OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A tetrasaccharide derivative that is the tetrasaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has the role of epitope . It is also related to or classified as oligosaccharide phosphate , tetrasaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCC(O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as icosanol .


The molecule <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO[C@H]7OC(C(=O)O)=C[C@H]([C@@H]7O)O)C)=O</smiles> <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO[C@H]7OC(C(=O)O)=C[C@H]([C@@H]7O)O)C)=O</smiles> is Naquihexcin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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


The molecule <smiles>C(/C=C/C=C/C)O</smiles> <smiles>C(/C=C/C=C/C)O</smiles> is A medium-chain primary fatty alcohol that is hexan-1-ol with two trans double bonds at positions 2 and 4. It has the role of flavouring agent . It has the role of fragrance . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as alkenyl alcohol .


The molecule <smiles>CCCCCCCCCCCC(O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as nonadecanol .


The molecule <smiles>OCC(O)(C)CC(O)CC(C)C1CCC2C(=CC=C3C(=C)C(O)CC(O)C3)CCCC21C</smiles> <smiles>OCC(O)(C)CC(O)CC(C)C1CCC2C(=CC=C3C(=C)C(O)CC(O)C3)CCCC21C</smiles> is 1-alpha 23,25,26-trihydroxy vitamin D3. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCCCCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCCCCC=CCC=CCCCCC</smiles> is (S)-3-hydroxylinoleoyl-CoA(4-). Its functional parent is linoleate . It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  .


The molecule <smiles>C(/C=C/C(CCCCC)=O)O</smiles> <smiles>C(/C=C/C(CCCCC)=O)O</smiles> is A medium-chain fatty alcohol that is (E)-non-2-en-1-ol which is substituted with an oxo group at position 4. It has the role of mouse metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as enone  .


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide phosphate corresponding to part of the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has the role of epitope . It is also related to or classified as disaccharide phosphate , glycosylmannose derivative .


The molecule <smiles>CCCCCCCCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as nonadecanol .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotriose consisting of three. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as glucotriose .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(N[C@H](C([O-])=O)CCCC([NH3+])C(=O)[O-])=O)C)C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(N[C@H](C([O-])=O)CCCC([NH3+])C(=O)[O-])=O)C)C</smiles> is A peptide anion obtained from N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine. Major structure at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>N1C(NC(C12N=C(NC2=O)N)=O)=O</smiles> <smiles>N1C(NC(C12N=C(NC2=O)N)=O)=O</smiles> is an azaspiro compound that is 1,3,6,8-tetraazaspiro[4.4]non-6-ene which is substituted by oxo groups at positions 2, 4, and 9. Both enantiomers are highly mutagenic products resulting from the oxidation of guanine and 8-oxo-7,8-dihydroguanine in DNA by reactive oxygen species. It has the role of mutagen . Its functional parent is hydantoin . It is also related to or classified as azaspiro compound .


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


The molecule <smiles>Cc1ccc(O)cc1C</smiles> <smiles>Cc1ccc(O)cc1C</smiles> is A member of the class of  phenols that is phenol substituted by methyl groups at positions 3 and 4. It is also related to or classified as phenols  .


The molecule <smiles>C=12C(=CC(=C3C1C(C(C(=C2[O-])O)=O)=C(C=C3O)O)C)O</smiles> <smiles>C=12C(=CC(=C3C1C(C(C(=C2[O-])O)=O)=C(C=C3O)O)C)O</smiles> is an organic anion resulting from the deprotonation of the 3-hydroxy group of 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one; major microspecies at pH 7.3. It is also related to or classified as organic anion .


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


The molecule <smiles>O.O.O.O.[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O</smiles> <smiles>O.O.O.O.[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O</smiles> is the tetrahydrate of the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has the role of bone density conservation agent . It is also related to or classified as hydrate , one-carbon compound .


The molecule <smiles>C1C=Cc2cccc3cccc1c23</smiles> <smiles>C1C=Cc2cccc3cccc1c23</smiles> is phenalene. It is also related to or classified as ortho- and peri-fused polycyclic arene , ortho- and peri-fused tricyclic hydrocarbon .


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


The molecule <smiles>O=C1C=2C(OC(=C1)CC(O)C)=C(C3=C(OC)C4=C(O)C=5C(=O)C=C(C)OC5C=C4C=C3OC)C6=CC(OC)=CC(=C6C2O)OC</smiles> <smiles>O=C1C=2C(OC(=C1)CC(O)C)=C(C3=C(OC)C4=C(O)C=5C(=O)C=C(C)OC5C=C4C=C3OC)C6=CC(OC)=CC(=C6C2O)OC</smiles> is Aurasperone H. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCC=CCC=CCCCCC</smiles> is (2E,5Z,8Z)-tetradecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>COc1cc(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)C(O)=O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)C(O)=O)ccc1O</smiles> is Celosianin II. Its functional parent is betanidin .  It is also related to or classified as glycoside  . It is also related to or classified as betalain .


The molecule <smiles>C12=C(C=C(C3=C1C(C(C(=C2O)O)=O)=C(C=C3O)O)C)O</smiles> <smiles>C12=C(C=C(C3=C1C(C(C(=C2O)O)=O)=C(C=C3O)O)C)O</smiles> is A carbotricyclic compound that is funalenone in which the methoxy group at position 2 has been demethylated to the corresponding hydroxy derivative. It is a conjugate acid of 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one(1-) . It is also related to or classified as phenols  .  It is also related to or classified as enone  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O</smiles> <smiles>[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O</smiles> is the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used (generally as the tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has the role of bone density conservation agent . It is also related to or classified as organic sodium salt , one-carbon compound .


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


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C</smiles> is tetracycline in which the hydrogen at position 7 is substituted by chlorine and a hydrogen attached to the amide nitrogen is substituted by a hydroxymethyl group. A tetracyline antibiotic, it is used to treat acne, urinary tract infections, gum disease, and other bacterial infections such as gonorrhoea and chlamydia. It has the role of antimicrobial agent . It has the role of antiprotozoal drug . It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .


The molecule <smiles>CCCCCC(/C=C/CO)O</smiles> <smiles>CCCCCC(/C=C/CO)O</smiles> is A medium-chain primary fatty alcohol that is (2E)-non-2-ene which is substituted by hydroxy groups at positions 1 and 4. It is also related to or classified as primary allylic alcohol  . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as 4-hydroxynonenol  . It is also related to or classified as diol  .


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear hexasaccharide consisting of D-mannosyl residues connected exclusively by alpha-linkages, obtained from acetolysis of Candida parapsilosis cell-wall D-mannan. It is also related to or classified as hexasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 2. It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as nonadecanol .


The molecule <smiles>O=C([O-])C(NC(=O)CCC(NC(=O)C(NC(=O)C(OC1C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C(OC(O)C1NC(=O)C)CO)C)C)C(=O)[O-])CCCC(C(=O)[O-])[NH3+]</smiles> <smiles>O=C([O-])C(NC(=O)CCC(NC(=O)C(NC(=O)C(OC1C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C(OC(O)C1NC(=O)C)CO)C)C)C(=O)[O-])CCCC(C(=O)[O-])[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine(2-)  .


The molecule <smiles>C(/C=C/CCCCC)O</smiles> <smiles>C(/C=C/CCCCC)O</smiles> is A medium-chain primary fatty alcohol that is (E)-2-octene substituted by a hydroxy group at position 1. It has the role of flavouring agent . It has the role of fragrance . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as alkenyl alcohol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCO</smiles> is A long-chain primary fatty alcohol that is nonadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of fungal metabolite .  It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as nonadecanol .


The molecule <smiles>O=c1cc(oc2ccccc12)-c1ccccc1</smiles> <smiles>O=c1cc(oc2ccccc12)-c1ccccc1</smiles> is the simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2. It has the role of metabolite . It has the role of nematicide . It is also related to or classified as flavones  .


The molecule <smiles>[O-]C(=O)CCCCCCCCC=C</smiles> <smiles>[O-]C(=O)CCCCCCCCC=C</smiles> is an undecenoate that is the conjugate base of 10-undecenoic acid. It has the role of plant metabolite . It is also related to or classified as undecenoate .


The molecule <smiles>C(/C=C/CC/C=C\CC)O</smiles> <smiles>C(/C=C/CC/C=C\CC)O</smiles> is A primary allylic alcohol that is (2E,6Z)-nona-2,6-diene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has the role of flavouring agent . It has the role of fragrance . It has the role of plant metabolite .  It is also related to or classified as primary allylic alcohol  . It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as volatile organic compound , alkenyl alcohol .


The molecule <smiles>CCCCCCCCCC(O)CCCCCCCC</smiles> <smiles>CCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 9. It has the role of plant metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as octadecanol .


The molecule <smiles>C1(NC(NC1(NC(=N)N)[H])=O)=O</smiles> <smiles>C1(NC(NC1(NC(=N)N)[H])=O)=O</smiles> is an imidazolidine-2,4-dione substituted by a guanidino group at position 5. Its functional parent is hydantoin . It is also related to or classified as guanidines , imidazolidine-2,4-dione .


The molecule <smiles>Nc1ccc2NC(=O)C(=O)c2c1</smiles> <smiles>Nc1ccc2NC(=O)C(=O)c2c1</smiles> is isatin substituted at C-5 by an amino group. Its functional parent is isatin . It is also related to or classified as indoledione .


The molecule <smiles>CCCCCCCCCCC(O)CCCCCCC</smiles> <smiles>CCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as octadecanol .


The molecule <smiles>c1ccc2cocc2c1</smiles> <smiles>c1ccc2cocc2c1</smiles> is 2-benzofuran. It is also related to or classified as benzofuran  . It is also related to or classified as 2-benzofurans .


The molecule <smiles>CCCCCCCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as octadecanol .


The molecule <smiles>[H][C@@]12[C@H](O)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21</smiles> <smiles>[H][C@@]12[C@H](O)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21</smiles> is A benzazepine alkaloid isolated from Cephalotaxus harringtonia. It is also related to or classified as secondary alcohol  .    It is also related to or classified as enol ether  . It is also related to or classified as organic heteropentacyclic compound , benzazepine alkaloid , benzazepine alkaloid fundamental parent , tertiary amino compound , cyclic acetal .


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


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCCCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCCCC=CCC=CCCCCC</smiles> is (7Z,10Z)-hexadecadienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-)  .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CC=CCC=CCCCCC</smiles> is (3E,5Z,8Z)-tetradecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as (3E,5Z)-dienoyl-CoA  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is lithocholate-3-O-beta-D-glucoside(1-). Its functional parent is lithocholate . It is also related to or classified as bile acid anion .


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


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCC(O)=O</smiles> is A beta-D-glucoside resulting from the formal condensation of the 1R-hydroxy group of beta-D-glucose with the 3R-hydroxy group of chenodeoxycholic acid. Its functional parent is chenodeoxycholic acid . It is a conjugate acid of chenodeoxycholate-3-O-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as monosaccharide derivative .


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


The molecule <smiles>O1[C@@H]2[C@]([C@H]3C(C([C@H](CC=4C5=C(C=CC=C5)NC4C(C=C)(C)C)CC3)(C)C)=CC2)(CC[C@@H]1C(O)(C)C)C</smiles> <smiles>O1[C@@H]2[C@]([C@H]3C(C([C@H](CC=4C5=C(C=CC=C5)NC4C(C=C)(C)C)CC3)(C)C)=CC2)(CC[C@@H]1C(O)(C)C)C</smiles> is Emindole PC. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>NCN</smiles> <smiles>NCN</smiles> is methanediamine.  It is also related to or classified as aminal  . It is also related to or classified as alkane-alpha,omega-diamine , one-carbon compound .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is A bile acid anion that results from the deprotonation of the carboxy group of chenodeoxycholic acid-3-O-beta-D-glucoside; Major species at pH 7.3. Its functional parent is chenodeoxycholate . It is also related to or classified as bile acid anion .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)O[C@@H]5CO)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)O[C@@H]5CO)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A pentasaccharide derivative that is a pentasaccharide phosphate epitope from Leishmania major promastigote lipophosphoglycan. It has the role of epitope . It is also related to or classified as oligosaccharide phosphate , pentasaccharide derivative .


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


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(N[C@H](C(N[C@@H](C([O-])=O)C)=O)CCCC([NH3+])C(=O)[O-])=O)C)C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(N[C@H](C(N[C@@H](C([O-])=O)C)=O)CCCC([NH3+])C(=O)[O-])=O)C)C</smiles> is A peptide anion obtained from N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine; major structure at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O</smiles> <smiles>COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ferulic acid. Its functional parent is coenzyme A . Its functional parent is trans-ferulic acid . It is a conjugate acid of feruloyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>BrCC(Cl)([C@H](O)C/C=C(/[C@@H](O)CBr)\C)C</smiles> <smiles>BrCC(Cl)([C@H](O)C/C=C(/[C@@H](O)CBr)\C)C</smiles> is Plocamenol B. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>CCCCCCCCCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 2. It has the role of bacterial metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as octadecanol .


The molecule <smiles>[H]O[V]([O-])([O-])=O</smiles> <smiles>[H]O[V]([O-])([O-])=O</smiles> is A divalent inorganic anion obtained by removal of two protons from vanadic acid. It is a conjugate acid of vanadate(3-) . It is also related to or classified as vanadium oxoanion , divalent inorganic anion .


The molecule <smiles>CC(=O)N(OS(O)(=O)=O)c1ccc-2c(Cc3ccccc-23)c1</smiles> <smiles>CC(=O)N(OS(O)(=O)=O)c1ccc-2c(Cc3ccccc-23)c1</smiles> is 2-acetamidofluorene N-sulfate. Its functional parent is hydroxylamine . Its functional parent is 2-acetamidofluorene . It is also related to or classified as hydroxylamine O-sulfonic acid .


The molecule <smiles>CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1</smiles> <smiles>CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1</smiles> is A  biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension. It has the role of antihypertensive agent . It has the role of xenobiotic . It has the role of angiotensin receptor antagonist . It has the role of environmental contaminant . It is also related to or classified as azaspiro compound , biphenylyltetrazole .


The molecule <smiles>[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CCC[C@@H](N)C(O)=O)OC)C(O)=O</smiles> <smiles>[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CCC[C@@H](N)C(O)=O)OC)C(O)=O</smiles> is one of three naturally occurring cephamycin antibiotics, differing from the A and B forms in its carbamoyloxymethyl substituent at C-3. It is also related to or classified as cephamycin  .


The molecule <smiles>CN(CCCC[C@H](N)C(O)=O)C(C)=O</smiles> <smiles>CN(CCCC[C@H](N)C(O)=O)C(C)=O</smiles> is an L-lysine derivative that is L-lysine in which the hydrogens attached to N(6) is substituted by methyl and acetyl groups. Its functional parent is N(6)-methyl-L-lysine . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>Cl[C@H]1C(OC=2C(=O)C=3C=C(O)C=C(C3C(C2C1)=O)O)(C)C</smiles> <smiles>Cl[C@H]1C(OC=2C(=O)C=3C=C(O)C=C(C3C(C2C1)=O)O)(C)C</smiles> is 3-chloro-6,8-dihydroxy-8-alpha-lapachone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCC(O)CCCCCCCC</smiles> <smiles>CCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 9. It has the role of plant metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as heptadecanol .


The molecule <smiles>[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\c1csc(N)n1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\c1csc(N)n1)C([O-])=O</smiles> is A cephalosporin carboxylic acid anion formed by proton loss from the carboxy group of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>CCCCCCCCCC(O)CCCCCCC</smiles> <smiles>CCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as heptadecanol .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)CO</smiles> is 26-hydroxycholesterol 3-sulfate. Its functional parent is 26-hydroxycholesterol . It is also related to or classified as steroid sulfate .


The molecule <smiles>CCCCCCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as heptadecanol .


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)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-glucopyranose, and D-glucopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a laminarabiose.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA.


The molecule <smiles>C1=CC(=CC=C1C(F)(F)F)N</smiles> is a substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4. It has a role as a metabolite. It is a substituted aniline and a member of (trifluoromethyl)benzenes.


The molecule <smiles>CN(C[C@@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4</smiles> <smiles>CN(C[C@@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4</smiles> is N-[[(2S,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>ClC([C@@H](O)CC1=CC=2NC=3[C@@]4([C@@]5([C@](O)([C@@]67O[C@@H]6[C@H](O)[C@H](O[C@H]7CC5)C(O)(C)C)CC[C@H]4CC3C2C=C1)C)C)(C)C</smiles> <smiles>ClC([C@@H](O)CC1=CC=2NC=3[C@@]4([C@@]5([C@](O)([C@@]67O[C@@H]6[C@H](O)[C@H](O[C@H]7CC5)C(O)(C)C)CC[C@H]4CC3C2C=C1)C)C)(C)C</smiles> is Tolypocladin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C=CCCCCCCCCCCCCCCC=O</smiles> is a monounsaturated fatty aldehyde that is heptadecanal carrying a double bond at position 16. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde and a long-chain fatty aldehyde.


The molecule <smiles>CCCCC(C(=O)NCCCCCC(=O)O)(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)O</smiles> is a dicarboxylic acid diamide that is a derivative of butyl(hydroxy)malonic acid in which one carboxy group has formed a hydrazide with 1,2-diphenylhydrazine and the other an amide with 6-aminohexanoic acid. It is a dicarboxylic acid diamide and a carbohydrazide.


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


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC(CO)C(=O)O</smiles> is a serine derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a C-nitro compound, a serine derivative and a non-proteinogenic alpha-amino acid. It contains a hydroxymethyl group. It derives from a serine.


The molecule <smiles>OCc1ccc2C(=O)c3ccccc3C(=O)c2c1</smiles> <smiles>OCc1ccc2C(=O)c3ccccc3C(=O)c2c1</smiles> is 2-(hydroxymethyl)anthraquinone. It has the role of metabolite . It is also related to or classified as anthraquinone .


The molecule <smiles>CCCCCCCCCC(CCCCCCCC(=O)O)O</smiles> is a hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) which has been substituted by a hydroxy group at position 9. It is a conjugate acid of a 9-hydroxyoctadecanoate.


The molecule <smiles>CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O</smiles> is an aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. It has a role as a HIV protease inhibitor and an antiviral drug. It is a member of quinolines and a L-asparagine derivative.


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


The molecule <smiles>CC(=O)NCCCS(O)(=O)=O</smiles> <smiles>CC(=O)NCCCS(O)(=O)=O</smiles> is an  organosulfonic acid that is propane-1-sulfonic acid substituted by an acetylamino group at position 3. It has the role of xenobiotic . It has the role of neurotransmitter agent . It has the role of environmental contaminant .  It is also related to or classified as organosulfonic acid  . It is also related to or classified as acetamides .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of stearidonic acid with the hydroxy group of ethanol. It derives from an all-cis-octadeca-6,9,12,15-tetraenoic acid.


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC(=CC=C4)F)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC(=CC=C4)F)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3S)-1-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3</smiles> is an iminium ion that is the cationic component of the histological dye 'brilliant green'. It has a role as an antibacterial agent, an antiseptic drug, an environmental contaminant, a fluorochrome, a histological dye and a poison.


The molecule <smiles>CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O</smiles> <smiles>CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O</smiles> is conjugate base of 15-dehydro-prostaglandin D2. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is coenzyme A . Its functional parent is isobutyric acid . It is a conjugate acid of isobutyryl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA , short-chain fatty acyl-CoA .


The molecule <smiles>CCCCC(=O)C([O-])=O</smiles> <smiles>CCCCC(=O)C([O-])=O</smiles> is A medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid. Its functional parent is hexanoate . It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as oxo fatty acid anion .


The molecule <smiles>CC(C)CC1=C([N+](=C(C(=O)N1[O-])CC(C)C)[O-])[O-]</smiles> is an organic anion obtained by deprotonation of the two hydroxy groups of pulcherriminic acid; major species at pH 7.3. It has a role as a metabolite. It is a conjugate base of a pulcherriminic acid.


The molecule <smiles>C1CCC(C1)NC(=O)NC[C@H]2[C@@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> <smiles>C1CCC(C1)NC(=O)NC[C@H]2[C@@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> is 1-cyclopentyl-3-[[(2R,3S,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O</smiles> is a C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has a role as an anti-allergic agent and an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a 17alpha-hydroxy steroid, a 16alpha-hydroxy steroid, a C21-steroid hormone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(C(C)C)=C/C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(C(C)C)=C/C</smiles> is A 3beta-sterol consisting of stigmastan-3beta-ol with double bonds at positions 5 and 24(28). It has the role of antioxidant . It has the role of metabolite . It has the role of hepatoprotective agent . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as C29-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols .


The molecule <smiles>COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12</smiles> <smiles>COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12</smiles> is A dihydroxyanthraquinone that is 1,6-dihyroxy-9,10-anthraquinone which is substituted by a methyl group at position 3 and a methoxy group at position 8. Its functional parent is emodin . It is a conjugate acid of questin-2-olate . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12</smiles> <smiles>CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12</smiles> is tegaserod. It has the role of serotonergic agonist . It has the role of gastrointestinal drug .  It is also related to or classified as hydrazines  .  It is also related to or classified as carboxamidine  . It is also related to or classified as guanidines , indoles .


The molecule <smiles>CC(/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCCCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid.


The molecule <smiles>CCCCCOC(C)OCC</smiles> is a dieter that is 1-pentoxyethane substituted by an ethoxy group at position 1. It has a role as a metabolite.


The molecule <smiles>ClC([C@@H](O)CC1=C2C(NC3=C2C[C@@H]4CC[C@@]5([C@@]([C@@]34C)(CC[C@H]6[C@@]57O[C@@H]7[C@@H]8O[C@H](C=C(C)C)OC([C@H]8O6)(C)C)C)O)=CC=C1)(C)C</smiles> <smiles>ClC([C@@H](O)CC1=C2C(NC3=C2C[C@@H]4CC[C@@]5([C@@]([C@@]34C)(CC[C@H]6[C@@]57O[C@@H]7[C@@H]8O[C@H](C=C(C)C)OC([C@H]8O6)(C)C)C)O)=CC=C1)(C)C</smiles> is Tolypocladin E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)C(=O)OP(O)(O)=O</smiles> <smiles>CC(C)C(=O)OP(O)(O)=O</smiles> is 2-methylpropanoyl phosphate. It is a conjugate acid of 2-methylpropanoyl phosphate(2-) . It is also related to or classified as acyl monophosphate  .


The molecule <smiles>P(=O)(OC(C(=O)NC(C1OC(=O)C=2C(O)=CC=CC2C1)CC(C)C)C(O)C(N)CC(=O)O)(O)O</smiles> <smiles>P(=O)(OC(C(=O)NC(C1OC(=O)C=2C(O)=CC=CC2C1)CC(C)C)C(O)C(N)CC(=O)O)(O)O</smiles> is 8'-Phosphoamicoumacin B. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CNCCCC[C@H](N)C(O)=O</smiles> <smiles>CNCCCC[C@H](N)C(O)=O</smiles> is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)O)SCCS3</smiles> is a dipeptide, a dithioketal, an azaspiro compound, a dicarboxylic acid monoester, an ethyl ester, a tertiary carboxamide, a secondary amino compound and a pyrrolidinecarboxylic acid. It has a role as a prodrug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It derives from a spiraprilat.


The molecule <smiles>CS(=O)CCCN=C=S</smiles> is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa. It has a role as a quorum sensing inhibitor, a plant metabolite and an apoptosis inducer. It is a sulfoxide and an isothiocyanate.


The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@H](C(=O)O)N)N</smiles> is a monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has a role as a bacterial metabolite. It is a monobactam, a dicarboxylic acid, a member of phenols and a D-alpha-amino acid. It derives from a D-homoserine. It is a tautomer of a nocardicin C dizwitterion.


The molecule <smiles>CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O</smiles> is an aromatic ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It is a secondary amino compound, a secondary alcohol and an aromatic ketone. It is a conjugate base of a propafenone(1+).


The molecule <smiles>CCC(C)(/C=C(\\C)/C=C/C1=CC2=CC3C(C(=O)O[C@]3([C@@H](C2=CO1)O)C)C(=O)C)O</smiles> is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9 a 5-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound, a methyl ketone and a tertiary alcohol.


The molecule <smiles>CCC(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of propionylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a propionylglycine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotriacontanoic acid (3-oxomelissic acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a triacontanoic acid. It is a conjugate acid of a 3-oxotriacontanoyl-CoA(4-).


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. It has a role as a contraceptive drug, a progestin, a progesterone receptor agonist, a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid hormone. It derives from a hydride of a pregnane.


The molecule <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@@H](N2C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@@H](N2C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2R,3R)-2-(hydroxymethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having octanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine and an octanoate ester.


The molecule <smiles>CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)[C@@H]3[C@@H](C3(C)C)/C=C(/C(F)(F)F)\\Cl</smiles> is a carboxylic ester obtained by formal condensation of cis-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid and [(2-methyl-1,1'-biphenyl)-3-yl]methanol. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It is an organochlorine compound, an organofluorine compound and a cyclopropanecarboxylate ester. It derives from a cis-chrysanthemic acid.


The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=C(C7C6C5)C[C@H](O)C(OC)(C)C)C)C)O2</smiles> <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=C(C7C6C5)C[C@H](O)C(OC)(C)C)C)C)O2</smiles> is Tolypocladin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=C(C=C2)OC)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-[3-(4-methoxyphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>CC(C)NC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CC(C)NC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC(C(O)=O)C(O)=O</smiles> <smiles>OC(C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is malonic acid substituted by a hydroxy group at position 2. It has the role of plant metabolite . Its functional parent is malonic acid . It is a conjugate acid of hydroxymalonate(1-) . It is also related to or classified as dicarboxylic fatty acid , 2-hydroxydicarboxylic acid .


The molecule <smiles>C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CO</smiles> is a dipyridodiazepine that is nevirapine in which one of the hydrogens of the methyl group has been substituted by a hydroxy group. It is a metabolite of the anti-HIV drug, nevirapine. It has a role as a drug metabolite. It is a member of cyclopropanes, a dipyridodiazepine and an aromatic primary alcohol. It derives from a nevirapine.


The molecule <smiles>C=1C=C(C=CC1C(C2=CC=C(C=C2)F)C(Cl)(Cl)Cl)F</smiles> <smiles>C=1C=C(C=CC1C(C2=CC=C(C=C2)F)C(Cl)(Cl)Cl)F</smiles> is A chlorophenylethane that is 1,1,1-trichloro-2,2-diphenylethane substituted by fluoro substituents at positions 4 of the phenyl substituents. It has the role of insecticide . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)(C)OC(=O)C1=CC=CC=C1</smiles> is a benzoate ester obtained by the formal condensation of benzoic acid with tert-butanol. It is a benzoate ester and a tert-butyl ester. It derives from a benzoic acid.


The molecule <smiles>C1=NC2=C(N1[C@@H](CO)OC(CO)CO)N=C(NC2=O)N</smiles> is a triol obtained by sequential periodate-oxidation and borohydride-reduction of guanosine. It is a member of 2-aminopurines, an oxopurine and a triol.


The molecule <smiles>OC(=O)[C@@H](N)CCCC[N+](C)(C)C</smiles> <smiles>OC(=O)[C@@H](N)CCCC[N+](C)(C)C</smiles> is an alpha-amino-acid cation that is the N(6)-trimethyl derivative of L-lysine. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>[O-]C(=O)CCC=C</smiles> <smiles>[O-]C(=O)CCC=C</smiles> is A pentenoate having the double bond at the 4-position. It is also related to or classified as pentenoate  .


The molecule <smiles>CC[C@H](C)C(=O)C1=C(C=C(C=C1O)O)O</smiles> is a butanone that is the 2-methylbutanoyl derivative of phloroglucinol. It has a role as a metabolite. It is a benzenetriol and a butanone. It derives from a phloroglucinol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoylglycerone 3-phosphate.


The molecule <smiles>COC1=CC=CC=C1P(=O)(C)C#CCCC(=O)O</smiles> is a phosphine oxide in which the substituents on phosphorus are 4-carboxybut-1-yn-1-yl, methyl and 2-methoxyphenyl. It is a phosphine oxide and an acetylenic compound.


The molecule <smiles>C=1C2=C(C(=CC1)C(OC3=CN=CC(=C3)Cl)=O)C=CN2C(=O)C</smiles> <smiles>C=1C2=C(C(=CC1)C(OC3=CN=CC(=C3)Cl)=O)C=CN2C(=O)C</smiles> is (5-Chloropyridin-3-yl) 1-acetylindole-4-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as indolyl carboxylic acid .


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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[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)O)O)O)O)NC(=O)C)O</smiles> is a high mannose oligosaccharide consisting of three alpha-D-mannopyranose residues, a beta-D-mannopyranose residue, a 2-acetamido-beta-D-glucopyranosyl residue and a 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->2), (1->2), (1->3), (1->4), and (1->4) glycosidic linkages, and in which the second mannosyl group from the chitobiose moiety is substituted at position 6 by a alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl group. It is a high-mannose oligosaccharide and an amino decasaccharide.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide comprised of a backbone of N-acetyl-beta-D-galactosaminyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl</smiles> is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a conazole fungicide and a triazole fungicide.


The molecule <smiles>C=1C=2NC=CC2C(=CC1)C(OC3=CN=CC(=C3)Cl)=O</smiles> <smiles>C=1C=2NC=CC2C(=CC1)C(OC3=CN=CC(=C3)Cl)=O</smiles> is (5-Chloropyridin-3-yl) 1H-indole-4-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>COC1=CC=CC=C1CN2[C@H]([C@H](C23CN(C3)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> <smiles>COC1=CC=CC=C1CN2[C@H]([C@H](C23CN(C3)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> is 1-[(2R,3R)-2-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCC)O</smiles> is a ceramide phosphoethanolamine (33:1) in which the sphingoid and acyl components are pentadecasphing-4-enine and octadecanoyl respectively. It derives from an octadecanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It is a tautomer of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-38287. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CNC(=S)[S-])NC(=S)[S-].[Zn+2]</smiles> is a polymeric complex of zinc with the propylene 1,2-bis(dithiocarbamate) anionic ligand. A fungicide, it is used to control a wide range of fungal diseases, including downy mildew, brown rot, black rot, red fire, leaf spot, and blight in crops such as grapes, tomatoes, potatoes, berries, citrus, rice and tea. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt, a macromolecule and a zinc coordination entity. It contains a propylene 1,2-bis(dithiocarbamate).


The molecule <smiles>OC(=O)C(=O)CC=C</smiles> <smiles>OC(=O)C(=O)CC=C</smiles> is 2-oxopent-4-enoic acid. Its functional parent is pent-4-enoic acid . It is a conjugate acid of 2-oxopent-4-enoate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@H]([C@H]([C@@H](C/C=C/C=C1)C)O)C)C)O)C)C)O)C)C</smiles> is an oligomycin with formula C45H74O10 that is oligomycin A in which the hydroxy group that is alpha- to a macrolide keto group has been replaced by a hydrogen. It is an inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a tetrol and a diketone.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-D-glucopyranose and D-galactopyranose joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-D-glucose and a D-galactose.


The molecule <smiles>CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an optically active form of 15-HETE having 15(R)-configuration. It is a conjugate acid of 15(R)-HETE(1-) . It is also related to or classified as (5Z,8Z,11Z,13E)-15-HETE  .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-gulofuranose that has alpha configuration at the anomeric cenrtre. It is also related to or classified as L-gulofuranose  .


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


The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)O</smiles> is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a polar amino acid and an aromatic amino acid. It contains a 4-hydroxybenzyl group. It derives from a propionic acid. It is a conjugate base of a tyrosinium. It is a conjugate acid of a tyrosinate(1-).


The molecule <smiles>C1=CC(=C(C=C1Br)Br)OC=2C=C(C(=CC2Br)Br)O</smiles> <smiles>C1=CC(=C(C=C1Br)Br)OC=2C=C(C(=CC2Br)Br)O</smiles> is 2,4-dibromo-5-(2,4-dibromophenoxy)phenol. It has the role of neurotoxin . It is also related to or classified as polybromodiphenyl ether .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and tetracosanoyl respectively. It is a phosphatidylcholine 38:0 and a tetradecanoate ester. It derives from a tetracosanoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is 3-cyclohexyl-1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O</smiles> is a disaccharide phosphate. It derives from a beta-D-fructofuranosyl alpha-D-mannopyranoside. It is a conjugate acid of a beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-).


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO</smiles> <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO</smiles> is LSM-38292. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-octanoylglycine. The conjugate base of N-octanoylglycine; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-octanoylglycine.


The molecule <smiles>CC(=O)NCCCC[C@@H](C(=O)O)N</smiles> is an N(6)-acyl-L-lysine where the N(6)-acyl group is specified as acetyl. It has a role as a human metabolite. It is a N(6)-acyl-L-lysine and an acetyl-L-lysine. It is a tautomer of a N(6)-acetyl-L-lysine zwitterion.


The molecule <smiles>CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated hydroxy fatty acid anion that is the conjugate base of 15(S)-HETE. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>[H]C(C=C)=C(O)C([O-])=O</smiles> <smiles>[H]C(C=C)=C(O)C([O-])=O</smiles> is the conjugate base of 2-hydroxypenta-2,4-dienoic acid. Its functional parent is penta-2,4-dienoate . It is also related to or classified as 2-hydroxy fatty acid anion  .


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


The molecule <smiles>C(CCCCCO)CCCCC(=O)O</smiles> is an omega-hydroxy fatty acid that is undecanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from an undecanoic acid.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino decasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino decasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide 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 a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(2-).