The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OC2CCOC2=O</smiles> <smiles>CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OC2CCOC2=O</smiles> is 2-[(4-methylphenyl)sulfonylamino]acetic acid (2-oxo-3-oxolanyl) ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C1=CC(=CC(=C1)Br)C(=O)NCC2=CC=CO2</smiles> <smiles>C1=CC(=CC(=C1)Br)C(=O)NCC2=CC=CO2</smiles> is 3-bromo-N-(2-furanylmethyl)benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OCCC[NH3+])NC(=O)C)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OCCC[NH3+])NC(=O)C)O</smiles> is A glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. Its functional parent is beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc . It is also related to or classified as glycoside  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a member of the class of quinazolines that is 6-fluoroquinazolin-4-one carrying additional 1,2,4-triazol-1-yl and 2,4-dichlorophenyl substituents at positions 2 and 3 respectively. A fungicide used to control Ascomycetes, Deuteromycetes and Basidiomycetes spp. on cereals, beets and fruit. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of quinazolines, a dichlorobenzene, a member of triazoles, an organofluorine compound, a conazole fungicide and a triazole fungicide.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is 1-(2-chlorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C=1C2=CC(=C([O+]=C2C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C1)C4=CC(O)=C(O)C(O)=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O</smiles> <smiles>[O-]C=1C2=CC(=C([O+]=C2C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C1)C4=CC(O)=C(O)C(O)=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O</smiles> is A conjugate base of delphinidin 3-O-rutinoside-7-O-beta-D-glucoside arising from selective deprotonation of the 5-hydroxy group; major species at pH 7.3. It is also related to or classified as oxonium betaine .


The molecule <smiles>OC[C@@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an  organophosphate oxoanion that is the dianion of L-galactose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It has the role of fundamental metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of TDP-alpha-D-glucose. Major microspecies at pH 7.3. It is a nucleotide-sugar oxoanion and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a TDP-alpha-D-glucose.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> is N-[(4S,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC=1C2=CC(=C([O+]=C2C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C1)C4=CC(O)=C(O)C(O)=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O</smiles> <smiles>OC=1C2=CC(=C([O+]=C2C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C1)C4=CC(O)=C(O)C(O)=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of delphinidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 7-hydroxy position. Its functional parent is delphinidin . It is a conjugate acid of delphinidin 3-O-rutinoside-7-O-beta-D-glucoside betaine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as rutinoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CCCCCCC(C(=O)O)N</smiles> is an alpha-amino fatty acid that is caprylic acid which is substituted at position 2 by an amino group. It has a role as a human metabolite. It is a conjugate base of a 1-carboxyheptan-1-aminium. It is a conjugate acid of a 2-aminooctanoate. It is a tautomer of a 2-aminooctanoic acid zwitterion.


The molecule <smiles>N[C@@H](CCC(N)=O)C(N)=O</smiles> <smiles>N[C@@H](CCC(N)=O)C(N)=O</smiles> is an amino acid amide resulting from the formal condensation of the carboxy group of L-glutamine with ammonia. It is also related to or classified as amino acid amide , L-glutamine derivative , dicarboxylic acid diamide .


The molecule <smiles>N(C1=NC(=NC2=CC=CC=C21)C3=CC=CC=C3F)C=4C=CC=C(NC(C)=O)C4</smiles> <smiles>N(C1=NC(=NC2=CC=CC=C21)C3=CC=CC=C3F)C=4C=CC=C(NC(C)=O)C4</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 2-fluorophenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is also related to or classified as acetamide  .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as quinazolines , substituted aniline , secondary amino compound , aromatic amine .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)OC)NC(=O)C)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)OC)NC(=O)C)O</smiles> is A methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate and the hydroxy group at the reducing-end anomeric centre is methylated. Its functional parent is beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc . It is also related to or classified as methyl glycoside , carbohydrate acid derivative anion .


The molecule <smiles>CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br</smiles> is a member of the class of bromoindoles that is 3-bromo-6-fluoro-2-methylindole substituted at position 1 by a 1-(dimethylsulfamyl)-1,2,4-triazole-3-sulfonyl group. A fungicide for use on potatoes to control late blight (Phytophthora infestans) and downy mildew [Plasmopara viticola). It has a low mammalian toxicity but it is considered to be a reproduction toxicant, is moderately toxic to birds and honey bees but poses a greater risk to aquatic species and earthworms. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of sulfamides, a sulfonamide, a member of triazoles, an organofluorine compound, a bromoindole, a sulfonamide fungicide and a triazole fungicide.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a beta-D-galactosyl group attached at the 4-position and a beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O</smiles> is a racemate comprising equimolar amounts of (R)-oxybutynin and esoxybutynin. An antispasmodic used for the treatment of overactive bladder. It has a role as a muscarinic antagonist, a muscle relaxant, an antispasmodic drug, a parasympatholytic, a calcium channel blocker and a local anaesthetic. It is a tertiary amino compound and a racemate. It contains an esoxybutynin and a (R)-oxybutynin.


The molecule <smiles>C1=CC(=O)C(=CC1=CNNC(=O)C2=CC=NC=C2)[N+](=O)[O-]</smiles> <smiles>C1=CC(=O)C(=CC1=CNNC(=O)C2=CC=NC=C2)[N+](=O)[O-]</smiles> is N'-[(3-nitro-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-4-pyridinecarbohydrazide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate consisting of 4-deoxy-4-formamido-alpha-L-arabinopyranose attached at the 1-position to di-trans,poly-cis-undecaprenyl phosphate. Its functional parent is 4-amino-4-deoxy-alpha-L-arabinopyranose . It is a conjugate acid of 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate(1-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>C1COCCN1CCNC(=O)C2=NOC(=C2)C3=CC(=CC=C3)O</smiles> <smiles>C1COCCN1CCNC(=O)C2=NOC(=C2)C3=CC(=CC=C3)O</smiles> is 5-(3-hydroxyphenyl)-N-[2-(4-morpholinyl)ethyl]-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OC)NC(=O)C)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OC)NC(=O)C)O</smiles> is A methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is methylated. Its functional parent is beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc . It is also related to or classified as methyl glycoside .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a 3-oxo-5beta-steroid that is 7-deoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate.


The molecule <smiles>C(\C=C\C=C/C/C=C\CCCCC)=C/[C@@H]([C@H](CCCC(O)=O)O)O</smiles> <smiles>C(\C=C\C=C/C/C=C\CCCCC)=C/[C@@H]([C@H](CCCC(O)=O)O)O</smiles> is A leukotriene compound having double bonds in the 7-, 9-, 11- and 14-positions and 5(S)- and 6(S)-hydroxy substituents. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is icosa-7,9,11,14-tetraenoic acid . It is also related to or classified as leukotriene  . It is also related to or classified as dihydroxyicosatetraenoic acid .


The molecule <smiles>O=C(OCCCCCCCCCCCC)C1=C(NC(=O)C)C=CC(=C1)O</smiles> <smiles>O=C(OCCCCCCCCCCCC)C1=C(NC(=O)C)C=CC(=C1)O</smiles> is Anthocidin B. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(O)(=O)O)O)O)O)O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(O)(=O)O)O)O)O)O)O)O</smiles> is A maltose phosphate having the phosphate group placed at the 6'-position. It has the role of Escherichia coli metabolite . Its functional parent is maltose . It is a conjugate acid of alpha-maltose 6'-phosphate(2-) . It is also related to or classified as maltose 6'-phosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](COP(O)(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](COP(O)(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A inositol phosphomannosylinositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is myo-inositol . Its functional parent is Man-beta1-6-Ins-1-P-Cer(t20:0/2-OH-26:0) . It is a conjugate acid of Ins-1-P-6-Man-beta1-3-Ins-1-P-Cer(t18:0/2-OH-26:0)(2-) . It is also related to or classified as inositol phosphomannosylinositol-1-phospho-N-acylphytosphingosine  .


The molecule <smiles>CC1(C2=C(C=CC(=C2)C(=O)O)[N+](=C1/C=C/C=C/C=C\\3/C(C4=C(N3CCCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCS(=O)(=O)[O-])C</smiles> is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine units at either end. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion.


The molecule <smiles>O=C(OCCCCCCCCCCC(C)C)C1=C(NC(=O)C)C=CC(=C1)O</smiles> <smiles>O=C(OCCCCCCCCCCC(C)C)C1=C(NC(=O)C)C=CC(=C1)O</smiles> is Anthocidin C. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F</smiles> is N-[(5S,6S,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C</smiles> <smiles>C(C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C</smiles> is A member of the class of phenothiazines that is 10H-phenothiazine which is substituted by a 2-(1-methylpyrrolidin-1-ium-1-yl)propanoyl group at position 10. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as phenothiazines .


The molecule <smiles>O=C(OCCCCCCCCCC(C)C)C1=C(NC(=O)C)C=CC(=C1)O</smiles> <smiles>O=C(OCCCCCCCCCC(C)C)C1=C(NC(=O)C)C=CC(=C1)O</smiles> is Anthocidin A. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C1[C@H]([C@H](C2=C(O1)C=C(C=C2)O)O)C3=CC4=C(C=C3O)OCO4</smiles> is a member of the class of hydroxyisoflavans that is isoflavan-4,7-diol which is substituted by a hydroxy group at the 2' position and by a methylenedioxy group at the 4'-5' positions (the R,R stereoisomer). It is a member of hydroxyisoflavans and a member of benzodioxoles.


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


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C2=NN=C(SC2)NCCOC</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)C2=NN=C(SC2)NCCOC</smiles> is N-[4-[2-(2-methoxyethylamino)-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>N12C([C@]3(N(C([C@@]1(CCC2)[H])=O)[C@]4([C@@](C3)(C5=CC=C6C(=C5N4)C=CC(O6)(C)C)O)C(C)(C)C=C)[H])=O</smiles> <smiles>N12C([C@]3(N(C([C@@]1(CCC2)[H])=O)[C@]4([C@@](C3)(C5=CC=C6C(=C5N4)C=CC(O6)(C)C)O)C(C)(C)C=C)[H])=O</smiles> is an organic heterohexacyclic compound isolated from a mussel-derived Aspergillus species that is 3,6b,7,7a,10,11,12,12a,14a,15-decahydro-8H,13H-pyrano[2,3-g]pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-8,13-dione which is substituted by two methyl groups at position 3, a hydroxy group at the 6b position, and a 2-methylbut-3-en-2-yl group at the 14a position (the 6bR, 7aS, 12aS, 14aS stereoisomer). It has the role of mycotoxin .  It is also related to or classified as aminal  . It is also related to or classified as dipeptide  . It is also related to or classified as notoamide , organic heterohexacyclic compound .


The molecule <smiles>CN1C=CC(=O)C(=C1)C(=O)N</smiles> is a member of the class of 4-pyridones that is 4-pyridone substituted with a carboxamide group at C-3 and a methyl group at N-1. It has a role as a mouse metabolite. It is a pyridinecarboxamide, a member of methylpyridines and a member of 4-pyridones.


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


The molecule <smiles>CC1=NC=C(C=C1)C(=O)NN=CC(=CC2=CC=CC=C2)C</smiles> <smiles>CC1=NC=C(C=C1)C(=O)NN=CC(=CC2=CC=CC=C2)C</smiles> is 6-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>N12C([C@@H](NC([C@@]1(CCC2)[H])=O)C[C@]3(C(NC4=C3C=CC5=C4C=CC(O5)(C)C)=O)C(C=C)(C)C)=O</smiles> <smiles>N12C([C@@H](NC([C@@]1(CCC2)[H])=O)C[C@]3(C(NC4=C3C=CC5=C4C=CC(O5)(C)C)=O)C(C=C)(C)C)=O</smiles> is A notoamide that is 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indol-2(3H)-one which is substituted at position 3 by 3-methylbut-1-en-3-yl and [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl groups (the all-S stereoisomer). Isolated from a mussel-derived Aspergillus species. It has the role of mycotoxin . It has the role of antifouling biocide . It has the role of Aspergillus metabolite .   It is also related to or classified as dipeptide  . It is also related to or classified as notoamide , organic heterotricyclic compound , pyrrolopyrazine , indole alkaloid .


The molecule <smiles>CCCCCCCCCCCC[C@H]([C@H]([C@H](CO)[NH3+])O)O</smiles> is a cationic sphingoid that is the conjugate acid of C16 phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C16 phytosphingosine.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4S,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC5=C4C=CC(O5)(C)C)C(C=C)(C)C)=O</smiles> <smiles>N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC5=C4C=CC(O5)(C)C)C(C=C)(C)C)=O</smiles> is A pyranoindole that is notoamide S in which the phenolic hydrosy group at position 6 of the indole moiety has formal addition to the 3-methylbut-2-en-1-yl group at postion 7 of the indole moiety to give the corresponding 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indole derivative. Isolated from a mussel-derived Aspergillus species. It has the role of mycotoxin . Its functional parent is notoamide S .   It is also related to or classified as dipeptide  . It is also related to or classified as notoamide , pyranoindole , pyrrolopyrazine .


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C</smiles> is a hydroxycalciol that is vitamin D2 in which the hydrogen at position 25 has been replaced by a hydroxy group. It has a role as a bone density conservation agent, a nutraceutical and a human xenobiotic metabolite. It is a hydroxycalciol, a seco-ergostane and a vitamin D. It derives from a vitamin D2.


The molecule <smiles>Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> is an ellagitannin isolated from the dried flower buds of Eugenia caryophyllata. It exhibits alpha-glucosidase inhibitory activity and antiviral activity against acyclovir and phosphonoacetic acid (PAA)-resistant herpes simplex virus type 1 (HSV-1) as well as the wild-type HSV-1. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of anti-HSV-1 agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is gallic acid . It is a conjugate acid of tellimagrandin II(2-) . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as lactone  . It is also related to or classified as ellagitannin , gallate ester .


The molecule <smiles>N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC(=C4CC=C(C)C)O)C(C=C)(C)C)=O</smiles> <smiles>N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC(=C4CC=C(C)C)O)C(C=C)(C)C)=O</smiles> is A notoamide that is 2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-en-1-yl)-1H-indol-6-ol which has been substituted at position 3 by a [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group.  Isolated from a mussel-derived Aspergillus species. The precursor of notoamide E. It has the role of mycotoxin .  It is also related to or classified as dipeptide  . It is also related to or classified as notoamide , pyrrolopyrazine , hydroxyindoles .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a hexacosanyl 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. Its functional parent is Ins-1-P-Cer(t18:0/2-OH-26:0) . It is also related to or classified as Man-1-6-Ins-1-P-Cer(t20:0)  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)NC(=O)[C@H](CS)N)O)O)O</smiles> is a 2-deoxy-alpha-D-glucoside having an L-cysteinylamino group at the 2-position and an inosityl group attached at the 1-position. It derives from a myo-inositol. It is a conjugate base of a 1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside.


The molecule <smiles>O=C1C=C(O)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)CO</smiles> <smiles>O=C1C=C(O)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)CO</smiles> is Parasperone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC(=C4)O)C(C=C)(C)C)=O</smiles> <smiles>N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC(=C4)O)C(C=C)(C)C)=O</smiles> is 6-hydroxydeoxybrevianamide E.   It is also related to or classified as dipeptide  . It is also related to or classified as indoles , indole alkaloid , pyrrolopyrazine .


The molecule <smiles>CCCCCCC(=O)[O-]</smiles> is a medium-chain fatty acid anion that is the conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a heptanoic acid.


The molecule <smiles>CCOC(=O)C1=CC(=NC2=C1C(=NO2)C)C3=CC=CS3</smiles> <smiles>CCOC(=O)C1=CC(=NC2=C1C(=NO2)C)C3=CC=CS3</smiles> is 3-methyl-6-thiophen-2-yl-4-isoxazolo[5,4-b]pyridinecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC(C=2C(=CC=CC2)O)=O)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC(C=2C(=CC=CC2)O)=O)O)O)O)CO</smiles> is A D-glucosyl salicylate in which the glucosyl moiety has beta-configuration at the anomeric centre. A transferrin binding compound used in research for cancer therapy. It is also related to or classified as D-glucosyl salicylate  . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)O</smiles> is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with cyclohexanol. It is a metabolite of the commonly used plasticiser dicyclohexyl phthalate. It has a role as a xenobiotic metabolite. It derives from a cyclohexanol.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(5S,6S,9S)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@@H](O)CC(=O)C(O)=O</smiles> <smiles>OC[C@@H](O)CC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid which is substituted at positions 4 and 5 by hydroxy groups (the 4S-enantiomer). Its functional parent is D-arabinonic acid . It is a conjugate acid of 2-dehydro-3-deoxy-D-arabinonate .   It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as ketoaldonic acid , pentonic acid , 4-hydroxy monocarboxylic acid , 5-hydroxy monocarboxylic acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(O)[O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)[O-])(=O)[O-]</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(O)[O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as purine ribonucleotide .


The molecule <smiles>CCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is lauroyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoylglycinate.


The molecule <smiles>C1CCN(C1)C(=O)C2=CC(=C3C=CC(=O)C=C3)ON2</smiles> <smiles>C1CCN(C1)C(=O)C2=CC(=C3C=CC(=O)C=C3)ON2</smiles> is 4-[3-[oxo(1-pyrrolidinyl)methyl]-2H-isoxazol-5-ylidene]-1-cyclohexa-2,5-dienone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1(=C(NC2=C1C=CC=C2)C(C=C)(C)C)CC=3CN4C(=C([NH+]3)O)CCC4</smiles> <smiles>C1(=C(NC2=C1C=CC=C2)C(C=C)(C)C)CC=3CN4C(=C([NH+]3)O)CCC4</smiles> is A member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-3-yl)methyl group at position 3. It is also related to or classified as indoles , organic cation , organic hydroxy compound , pyrrolopyrazine .


The molecule <smiles>CCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is heptadecanoic acid (margaric acid) substituted by a hydroxy group at position 2. It derives from a heptadecanoic acid.


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


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3</smiles> is N-[(5S,6R,9S)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@]12([C@@]([C@@]3(C[C@]1(CC3)[H])[H])(C(N(C2=O)CCCC[NH+]4CCN(CC4)C5=NC=CC=N5)=O)[H])[H]</smiles> <smiles>[C@]12([C@@]([C@@]3(C[C@]1(CC3)[H])[H])(C(N(C2=O)CCCC[NH+]4CCN(CC4)C5=NC=CC=N5)=O)[H])[H]</smiles> is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen which is attached to the alkyl chain. The major species at pH 7.3. It is a conjugate acid of tandospirone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> is an inositol phosphophytoceramide(1-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is also related to or classified as inositol phosphophytoceramide(1-)  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate in which the glycosyl moiety is D-mannosyl and the polyprenyl group is di-trans,poly-cis-undecaprenyl. It is a polyprenyl glycosyl phosphate and a mannose phosphate. It is a conjugate acid of a D-mannosyl ditrans,polycis-undecaprenyl phosphate(1-).


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>[C@]12([C@@]([C@@]3(C[C@]1(CC3)[H])[H])(C(N(C2=O)CCCCN4CCN(CC4)C5=NC=CC=N5)=O)[H])[H]</smiles> <smiles>[C@]12([C@@]([C@@]3(C[C@]1(CC3)[H])[H])(C(N(C2=O)CCCCN4CCN(CC4)C5=NC=CC=N5)=O)[H])[H]</smiles> is A dicarboximide that is (3aR,4S,7R,7aS)-hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione which is substituted by a 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl group at position 2. It is a potent and selective 5-HT1A receptor partial agonist (Ki = 27 nM). It has the role of antidepressant . It has the role of anxiolytic drug . It is also related to or classified as dicarboximide  . It is also related to or classified as bridged compound , pyrimidines , N-alkylpiperazine , N-arylpiperazine .


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


The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)([C@H](O)CC4)C)C)=O</smiles> <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)([C@H](O)CC4)C)C)=O</smiles> is (1S,9R,12S,15R)-15-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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


The molecule <smiles>C(C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C.[Br-]</smiles> <smiles>C(C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C.[Br-]</smiles> is an organic bromide salt of propyromazine. It is a muscarinic antagonist which has antispasmodic potential. It has the role of muscarinic antagonist . It has the role of antispasmodic drug . It is also related to or classified as quaternary ammonium salt , organic bromide salt .


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)OC</smiles> is a monohydroxy-9,10-anthraquinone that is the tetrasaccharide derivative of physcion. Isolated from Cassia torosa, it exhibits inhibitory effect towards the release of leucotrienes. It has a role as a metabolite, a leukotriene antagonist and an anti-allergic agent. It is a tetrasaccharide derivative and a monohydroxyanthraquinone. It derives from a physcion.


The molecule <smiles>C[N+]1(C)CCC[C@H]1C(O)=O</smiles> <smiles>C[N+]1(C)CCC[C@H]1C(O)=O</smiles> is N,N-dimethyl-L-prolinium. Its functional parent is L-prolinium . It is a conjugate acid of L-proline betaine . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>COC1=CC(=O)C2=C(C1=O)CCC3=CC=CC=C3O2</smiles> is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a methoxy group at position 2. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal and cytotoxic activities. It has a role as a metabolite, an antifungal agent, an antimalarial and an antimycobacterial drug. It is an aromatic ether, a dibenzooxepine and a member of p-quinones.


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having nineteen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O</smiles> is a 3beta-hydroxy steroid that is teasterone lacking the oxo substituent at position 6. It is a 3beta-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a teasterone. It derives from a hydride of a 5alpha-campestane.


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having twenty prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>CC1=NC(=C(N=C1C(C)N(C2=CC=CC=C2)C(=O)C)C#N)C#N</smiles> <smiles>CC1=NC(=C(N=C1C(C)N(C2=CC=CC=C2)C(=O)C)C#N)C#N</smiles> is N-[1-(5,6-dicyano-3-methyl-2-pyrazinyl)ethyl]-N-phenylacetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)COP(=O)(O)O)O)O)O)O</smiles> is a glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having an alpha-D-glucosyl residue attached at position 2. It is a conjugate acid of a 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate(2-).


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


The molecule <smiles>O=C(O)C[C@@H](OC)CCCCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(O)C[C@@H](OC)CCCCCCCCCCCCCCCCCCC</smiles> is 3-Methoxydocosanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3</smiles> is a penicillinate anion that is the conjugate base of tazobactam, obtained by deprotonation of the carboxy group. It is a conjugate base of a tazobactam.


The molecule <smiles>CC1=C(C(NC(=S)N1C)C2=CC=CC=C2)C(=O)OC(C)C</smiles> <smiles>CC1=C(C(NC(=S)N1C)C2=CC=CC=C2)C(=O)OC(C)C</smiles> is 3,4-dimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylic acid propan-2-yl ester. It is also related to or classified as isopropyl ester  . It is also related to or classified as pyrimidinethione .


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C12=CC=C(C=C1C=CC(=C2)C(C)C)C(C)C</smiles> <smiles>C12=CC=C(C=C1C=CC(=C2)C(C)C)C(C)C</smiles> is A member of the class of napthalenes that is naphthalene which is substituted by an isopropyl group at positions 2 and 6. It is a plant growth regulator which inhibits the sprouting of potatoes during storage. It has the role of agrochemical . It has the role of plant growth retardant . It is also related to or classified as naphthalenes .


The molecule <smiles>CC(=C)CC(C(=O)C1(CO1)CO)NC(=O)[C@H](CO)NC(=O)CCCCC(C)(C)O</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by N-(6-hydroxy-6-methylheptanoyl)-L-seryl-4-methylidenenorvalinyl group. It is a proteasome inhibitor isolated from Streptomyces. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol and a monocarboxylic acid amide.


The molecule <smiles>C=CCN1C(=O)C2=C(NC1=S)SC3=C2CCCC3</smiles> <smiles>C=CCN1C(=O)C2=C(NC1=S)SC3=C2CCCC3</smiles> is 3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C=1(C=C(C=NC1CNC(C=2C(=C(C(=C(C2F)F)OC)F)F)=O)C(F)(F)F)Cl</smiles> <smiles>C=1(C=C(C=NC1CNC(C=2C(=C(C(=C(C2F)F)OC)F)F)=O)C(F)(F)F)Cl</smiles> is A benzamide resulting from the formal condensation of the carboxy group of 2,3,5,6-tetrafluoro-4-methoxybenzoic acid with the amino group of 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine. It is a benzamide fungicide, synthesized by Shandong Sino-Agri United Biotechnology Co., Ltd (China). Used for the control of cucumber and grape downy mildew, phytophthora capsici, litchi downy blight, potato late blight, rice sheath blight, and cotton rhizoctonia solani. It has the role of antifungal agrochemical .   It is also related to or classified as organofluorine compound  . It is also related to or classified as monochloropyridine  . It is also related to or classified as benzamides , monomethoxybenzene , benzamide fungicide .


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having eighteen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>C1=CC(=C(C(=C1)O)N)C(=O)C[C@@H](C(=O)O)N</smiles> is a 3-hydroxykynurenine. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a tautomer of a 3-hydroxy-L-kynurenine zwitterion.


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having twenty-two prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>CCOC(=O)C1=CC(=C(NC1=O)C)C(=O)NC(C)C2=CC=CC=C2</smiles> <smiles>CCOC(=O)C1=CC(=C(NC1=O)C)C(=O)NC(C)C2=CC=CC=C2</smiles> is 6-methyl-2-oxo-5-[oxo-(1-phenylethylamino)methyl]-1H-pyridine-3-carboxylic acid ethyl ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-octacosanoyl-CoA (3-oxomontanoyl-CoA). It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a 3-oxo-octacosanoyl-CoA.


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having sixteen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>CC1=NC2=C(C=C(S2)C3=CC=CC=C3)C(=O)N1N=CN(C)C</smiles> <smiles>CC1=NC2=C(C=C(S2)C3=CC=CC=C3)C(=O)N1N=CN(C)C</smiles> is N,N-dimethyl-N'-(2-methyl-4-oxo-6-phenyl-3-thieno[2,3-d]pyrimidinyl)methanimidamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=CC=CC2)C([O-])=O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=CC=CC2)C([O-])=O)CO</smiles> is A benzoate resulting from the removal of a proton from the carboxylic acid group of 2-(beta-D-glucopyranosyloxy)benzoic acid. It is also related to or classified as benzoates .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)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)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is an amino nonasaccharide that consists of the disaccharide beta-D-GlcpNAc-(1->4)-D-GlcpNAc having a branched heptamannosyl moiety attached at position 4. It is an amino nonasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide(2-)  .


The molecule <smiles>COC1=CC=C(C=C1)C=CC(=O)NCCOC2=CC=CC=C2OC</smiles> <smiles>COC1=CC=C(C=C1)C=CC(=O)NCCOC2=CC=CC=C2OC</smiles> is N-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C(=CC=CC2)C(O)=O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C(=CC=CC2)C(O)=O)CO</smiles> is A monosaccharide derivative that is salicylic acid in which the phenolic hydrogen is replaced by a D-glucosyl residue. Its functional parent is salicylic acid .  It is also related to or classified as D-glucoside  . It is also related to or classified as benzoic acids , monosaccharide derivative .


The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl</smiles> is a benzamide obtained by formal condensation between the carboxy group of 2-chloro-4-(methylsulfonyl)benzoic acid and the anilino group of 4-chloro-3-(pyridin-2-yl)aniline. Used for the treatment metastatic basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist, a Hedgehog signaling pathway inhibitor and a teratogenic agent. It is a sulfone, a member of benzamides, a member of pyridines and a member of monochlorobenzenes.


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


The molecule <smiles>C=1(C2=C(N=CN1)NC(=N2)C(F)(F)F)N</smiles> <smiles>C=1(C2=C(N=CN1)NC(=N2)C(F)(F)F)N</smiles> is 8-(Trifluoromethyl)-9H-purin-6-amine. It has the role of anticoronaviral agent . It is also related to or classified as 6-aminopurines  .


The molecule <smiles>C(NCC=1C=NC=CC1)(SCC2=C(SC(=C2)Cl)Cl)=S</smiles> <smiles>C(NCC=1C=NC=CC1)(SCC2=C(SC(=C2)Cl)Cl)=S</smiles> is (2,5-Dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate. It has the role of anticoronaviral agent . It is also related to or classified as thiophenes .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=CC=CC2)C(O)=O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=CC=CC2)C(O)=O)CO</smiles> is A 2-(D-glucosyloxy)benzoic acid with beta configuration at the anomeric centre. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is beta-D-glucose . It is a conjugate acid of 2-(beta-D-glucopyranosyloxy)benzoate . It is also related to or classified as 2-(D-glucosyloxy)benzoic acid  .


The molecule <smiles>CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=C(N3C)C=C(C=C5)OC)(C(=O)OC)O</smiles> is the conjugate acid of deacetoxyvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a deacetoxyvindoline.


The molecule <smiles>CCOc1cccc(c1)C(O)=O</smiles> <smiles>CCOc1cccc(c1)C(O)=O</smiles> is an ethoxybenzoic acid carrying an ethoxy substituent at position 3. Its functional parent is benzoic acid . It is a conjugate acid of 3-ethoxybenzoate . It is also related to or classified as ethoxybenzoic acid .


The molecule <smiles>S1S[C@]23N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C2)OC(=O)C)OC(=O)C)C([C@@]1(N(C)C3=O)CO)=O</smiles> <smiles>S1S[C@]23N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C2)OC(=O)C)OC(=O)C)C([C@@]1(N(C)C3=O)CO)=O</smiles> is TAN-1496 A.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>C1CC[NH+](CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O</smiles> <smiles>C1CC[NH+](CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O</smiles> is A piperidinium ion resulting from the protonation of the piperidine nitrogen of pibutidine; major species at pH 7.3. It is a conjugate acid of pibutidine . It is also related to or classified as piperidinium ion .


The molecule <smiles>N[C@@H](CCCCNCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCCNCC(O)=O)C(O)=O</smiles> is an L-lysine derivative with a carboxymethyl substituent at the N(6)-position. It has the role of antigen . It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@@]1(O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O1)O)O)CO)C(=O)O</smiles> is a carbohydrate derivative consisting of beta-D-galactose having a 1-carboxyethylidene group masking the 3-and 4-positions. It is a carbohydrate derivative and a cyclic ketal. It derives from a D-galactopyranose.


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]2O)c(=O)n1</smiles> is A  nucleoside 3'-phosphate(2-) which results from the removal of two protons from the phosphate group of 3'-CMP; major species at pH 7.3. It is also related to or classified as nucleoside 3'-phosphate(2-)  .


The molecule <smiles>COC1=CC=CC(=C1OC)C=C2C(=O)N(C(=S)S2)C(C3=CC=CC=C3)C(=O)O</smiles> <smiles>COC1=CC=CC(=C1OC)C=C2C(=O)N(C(=S)S2)C(C3=CC=CC=C3)C(=O)O</smiles> is 2-[5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-2-phenylacetic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O</smiles> <smiles>C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O</smiles> is an aromtic ether that is 4-(piperidin-1-ylmethyl)pyridin-2-ol in which the hydroxy group has been substituted by a {(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)amino]but-2-en-1-yl}oxy group. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It has the role of H2-receptor antagonist . It has the role of anti-ulcer drug . It is also related to or classified as piperidines , pyridines , aromatic ether , primary amino compound , secondary amino compound , cyclobutenones , olefinic compound .


The molecule <smiles>C#CCOC1=C(C=C(C(=C1)N2C(=O)N3CCCCC3=N2)Cl)Cl</smiles> is a triazolopyridine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one which is substituted at position 2 by a 2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control weeds in fruit crops such as pineapple, citrus, melons, and grapes. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a triazolopyridine, a terminal acetylenic compound and a dichlorobenzene.


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having seventeen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>CC1=C(SC2=NC=NC(=C12)NCC3=CC=CS3)C</smiles> <smiles>CC1=C(SC2=NC=NC(=C12)NCC3=CC=CS3)C</smiles> is 5,6-dimethyl-N-(thiophen-2-ylmethyl)-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=C[C@H](CC4)O)[H])[H])[H])(CC[C@@H]2O)[H]</smiles> <smiles>C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=C[C@H](CC4)O)[H])[H])[H])(CC[C@@H]2O)[H]</smiles> is A 3beta-hydroxy steroid that is estr-4-ene substituted by a beta-hydroxy group at positions 3 and 17. It is a synthetic anabolic steroid that is used as a dietary supplement by athletes to enhance performance. It has the role of nutraceutical . It has the role of prohormone . It is also related to or classified as diol  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as anabolic androgenic steroid .


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O</smiles> is an androstane-3,17-diol that is 5alpha-androstane substituted by beta-hydroxy groups at positions 3 and 17. It is a metabolite of dihydrotestosterone. It has a role as a human metabolite and a Daphnia magna metabolite. It is a 3beta-hydroxy steroid, a 17beta-hydroxy steroid and an androstane-3,17-diol.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (5S,6R,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[C@H](O)C([O-])=O</smiles> <smiles>CC(C)[C@H](O)C([O-])=O</smiles> is the S-enantiomer of 2-hydroxy-3-methylbutyrate. The conjugate base of (S)-2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH. It has the role of human metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CCC(=C)C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by an ethyl group. It has a role as a mammalian metabolite. It derives from an acrylic acid. It is a conjugate acid of a 2-ethylacrylate.


The molecule <smiles>[S@](=O)([C@H]1[C@]2(O)[C@@H]3O[C@@]4(C1)C[C@](O)(C)C[C@@]5([C@H]4[C@H]2[C@@H](O5)C=6C3=C(OC)C=CC6)OC)C</smiles> <smiles>[S@](=O)([C@H]1[C@]2(O)[C@@H]3O[C@@]4(C1)C[C@](O)(C)C[C@@]5([C@H]4[C@H]2[C@@H](O5)C=6C3=C(OC)C=CC6)OC)C</smiles> is Grisemycin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(C1=C(C=C(N(C1=O)[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O2)COC(C)=O)C=3C=CC=CN3)C=4C=CC(=CC4)Cl)#N</smiles> <smiles>C(C1=C(C=C(N(C1=O)[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O2)COC(C)=O)C=3C=CC=CN3)C=4C=CC(=CC4)Cl)#N</smiles> is [(2R,3R,4S,5R,6R)-3,4,5-Triacetyloxy-6-[4-(4-chlorophenyl)-3-cyano-2-oxo-6-pyridin-2-ylpyridin-1-yl]oxan-2-yl]methyl acetate. It has the role of anticoronaviral agent . Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO</smiles> is N-[[(2S,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O=C(O)[C@H](O)C(C)C</smiles> <smiles>O=C(O)[C@H](O)C(C)C</smiles> is the R-enantiomer of 2-hydroxy-3-methylbutyric acid. Its functional parent is D-valine . It is a conjugate acid of (R)-2-hydroxy-3-methylbutyrate . It is also related to or classified as 2-hydroxy-3-methylbutyric acid  .


The molecule <smiles>CC(CCC(=O)[O-])CC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methyladipic acid. It has a role as a human urinary metabolite. It is a dicarboxylic acid dianion and a 3-methyladipate. It is a conjugate base of a 3-methyladipic acid.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC([C@H](C([O-])=O)O)C</smiles> <smiles>CC([C@H](C([O-])=O)O)C</smiles> is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-2-hydroxy-3-methylbutyric acid. The major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is a linear amino trisaccharide consisting of a galactosyl residue at the non-reducing end linked beta-(1->3) to an N-acetylgalactosaminyl residue, which is in turn linked beta-(1->3) to a beta-galactose unit at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C</smiles> is a 3-hydroxy steroid that is (22E)-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3.It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.


The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O</smiles> is the pyranose form of N-acetylmuramic acid. Its functional parent is 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose . It is a conjugate acid of 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose . It is also related to or classified as N-acetylmuramic acid  .


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


The molecule <smiles>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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted into the corresponding beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively. It derives from a maltose and a sophorose.


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=COC=C2)C)CC(C)C)CC3=COC=C3)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=COC=C2)C)CC(C)C)CC3=COC=C3)C</smiles> is Endolide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>C1(=C(NC2=C1C=CC=C2)C(C=C)(C)C)CC=3C=[N+]4C(=C(N3)O)CCC4</smiles> <smiles>C1(=C(NC2=C1C=CC=C2)C(C=C)(C)C)CC=3C=[N+]4C(=C(N3)O)CCC4</smiles> is A member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is also related to or classified as indoles , organic cation , organic hydroxy compound , pyrrolopyrazine .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is myo-inositol . Its functional parent is phytosphingosine . It is a conjugate acid of Ins-1-P-Cer(t18:0/2-OH-26:0)(1-) . It is also related to or classified as phytosphingosine 1-phosphate  . It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>CC(C)[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is an L-valine derivative that is the amide obtained by formal condensation of the carboxy group of L-valine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-valine derivative.


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


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4S,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=C(NC2=C1C=CC=C2)C(C=C)(C)C)CC3=CN4[C@H](C(N3)=O)CCC4</smiles> <smiles>C1(=C(NC2=C1C=CC=C2)C(C=C)(C)C)CC3=CN4[C@H](C(N3)=O)CCC4</smiles> is A member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is also related to or classified as indoles , pyrrolopyrazine .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is octacosanoic acid having five double bonds located at positions 13, 16, 19, 22 and 25 (the 13Z,16Z,19Z,22Z,25Z-isomer). It is an omega-3 fatty acid and an octacosapentaenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoate.


The molecule <smiles>O=C1O[C@H]2[C@H](O[C@@H](C2)CCC)C=3C1=C(O)C4=C(O)C=C(OC)C=C4C3</smiles> <smiles>O=C1O[C@H]2[C@H](O[C@@H](C2)CCC)C=3C1=C(O)C4=C(O)C=C(OC)C=C4C3</smiles> is Lasionectrin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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


The molecule <smiles>C[N+](C)(C)CCCC(O)=O</smiles> <smiles>C[N+](C)(C)CCCC(O)=O</smiles> is A quaternary ammonium ion that is the  conjugate acid of 4-(trimethylammonio)butanoate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of 4-(trimethylammonio)butanoate . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is an organic thiophosphate, a C-nitro compound and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an avicide and a mouse metabolite. It derives from a 4-nitrophenol.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([N+](C)(C)C)CCC(=O)OC</smiles> <smiles>C([N+](C)(C)C)CCC(=O)OC</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of  4-(trimethylammonio)butanoic acid with methanol. Its functional parent is 4-(trimethylammonio)butanoic acid . It is also related to or classified as methyl ester  . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O</smiles> is a triterpenoid saponin that is primulagenin A attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a primulagenin A. It derives from a hydride of an oleanane.


The molecule <smiles>O=C1N[C@H](C(=O)N2[C@@]1(O)CCC2)CC3=CC=CC=C3</smiles> <smiles>O=C1N[C@H](C(=O)N2[C@@]1(O)CCC2)CC3=CC=CC=C3</smiles> is Cyclo(D-6-Hyp-L-Phe). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)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=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-17487. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


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


The molecule <smiles>C1(=CNC2=C1C=CC=C2)CC3=CN4[C@H](C(N3)=O)CCC4</smiles> <smiles>C1(=CNC2=C1C=CC=C2)CC3=CN4[C@H](C(N3)=O)CCC4</smiles> is A member of the class of indoles that is 1H-indole substituted by a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is also related to or classified as indoles , pyrrolopyrazine .


The molecule <smiles>CC1CCC2C(C1)C2(C)C</smiles> is a carbobicyclic compound that is bicyclo[4.1.0]heptane substituted by methyl groups at positions 3, 7 and 7. It is a terpenoid fundamental parent, a monoterpene and a carbobicyclic compound.


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO</smiles> is N-[[(4S,5S)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O</smiles> is the S-malonyl derivative of coenzyme A. It has the role of metabolite . It has the role of EC 2.3.1.21 (carnitine O-palmitoyltransferase) inhibitor . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is coenzyme A . It is a conjugate acid of malonyl-CoA(5-) . It is also related to or classified as malonyl-CoAs .


The molecule <smiles>O=C(OC)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C</smiles> <smiles>O=C(OC)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C</smiles> is 5,8,11,14,17-cis-nonadecapentaenoic acid. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C[C@H](CC[C@H](C(CO)CO)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-hydroxy steroid and a 27-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1</smiles> <smiles>Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1</smiles> is A sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has the role of metabolite . It has the role of allergen . Its functional parent is sulfanilamide . Its functional parent is sulfamethoxazole . It is also related to or classified as sulfonamide  . It is also related to or classified as isoxazoles  .


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


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)O</smiles> is A glucotriose consisting of three molecules of beta-D-glucopyranose joined in a linear sequence by 1->6 glycosidic linkages. It is also related to or classified as glucotriose .


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having fourteen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>C1CC(C2=CC=CC=C2C1)C3=NCCN3</smiles> is a member of imidazolines and a carboxamidine. It has a role as a sympathomimetic agent and a nasal decongestant. It is a conjugate base of a tetryzoline(1+).


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


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO</smiles> is N-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O</smiles> is a trisaccharide derivative consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a linear sequence with an O-allyl group at the anomeric centre. It has a role as an antigen.


The molecule <smiles>O=C1C2=C(OC(C1)C3=CC=C(O[C@@H]4OC[C@@H](O)[C@@H]([C@H]4O)O)C=C3)C=C(OC)C=C2O</smiles> <smiles>O=C1C2=C(OC(C1)C3=CC=C(O[C@@H]4OC[C@@H](O)[C@@H]([C@H]4O)O)C=C3)C=C(OC)C=C2O</smiles> is Sakuranetin-4′-O-beta-D-xylopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)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=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-17508. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1</smiles> <smiles>Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1</smiles> is A sulfonamide compound having a 4-nitrosophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has the role of metabolite . It has the role of allergen . Its functional parent is sulfanilamide . Its functional parent is sulfamethoxazole . It is also related to or classified as sulfonamide  .  It is also related to or classified as isoxazoles  . It is also related to or classified as nitroso compound .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)C(O)=O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)C(O)=O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and D-glucopyranuronic acid residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-xylose . Its functional parent is D-glucopyranuronic acid . It is also related to or classified as glycosylglucopyranuronic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)[O-])[NH3+])CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino acid zwitterion that is the zwitterionic form of O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine.


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO</smiles> is N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C)O)CCOP(=O)([O-])OP(=O)([O-])[O-]</smiles> is dianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate. It is a conjugate base of a 2-(1-hydroxyethyl)thiamine diphosphate.


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@]1(O)CC3=CC=CC=C3)CCC2</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@]1(O)CC3=CC=CC=C3)CCC2</smiles> is Penicillatide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@@H]2CO)O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)COP(=O)(O)OCCN)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@@H]2CO)O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)COP(=O)(O)OCCN)CO</smiles> is an amino tetrasaccharide consisting of a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannopyranosyl residue, two alpha-D-mannopyranosyl residues, and a 2-amino-alpha-D-glucose residue linked together in sequence by (1->2), (1->6) and (1->4) glycosidic bonds. It is also related to or classified as oligosaccharide phosphate , amino tetrasaccharide .


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C)O</smiles> is an androstane sulfate that is 5alpha-androstan-3beta,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It is an androstane sulfate and a 3beta-hydroxy steroid. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-).


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)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=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-17442. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(O)=CC=C1OC3=C(Br)C=C(OC4=CC(Br)=C(OS(=O)(=O)O)C=C4)C=C3OC5=C(Br)C=C(Br)C=C5</smiles> <smiles>BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(O)=CC=C1OC3=C(Br)C=C(OC4=CC(Br)=C(OS(=O)(=O)O)C=C4)C=C3OC5=C(Br)C=C(Br)C=C5</smiles> is Crobetabyanol D.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of N-acetyl-beta-D-galactopyranosamine, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate functions of 4-O-({poly[(2R)-2-glucosyl-1-glycerylphosphonato]}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.


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


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA.


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO</smiles> is N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2c1cc1OCOc1c2OC</smiles> <smiles>COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2c1cc1OCOc1c2OC</smiles> is beta-Peltatin A methyl ether. It is also related to or classified as lactone  . It is also related to or classified as lignan  .


The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C</smiles> <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C</smiles> is A deosygulose that is beta-D-gulopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen. It is also related to or classified as deoxygulose  .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O</smiles> is A 5'-phosphonucleoside 3'-diphosphate compound having guanine as the nucleobase. It is also related to or classified as 5'-phosphonucleoside 3'-diphosphate .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA(4-).


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@@H]2O)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@@H]2O)O</smiles> is A glycosylarabinose that is alpha-L-arabinopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside.  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as glycosylarabinose .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a withanolide saponin that consists of withaferin A attached to a beta-D-glucopyranosyl residue at position 27 via a glycosidic linkage. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a withanolide saponin, a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a beta-D-glucoside, a monosaccharide derivative and an epoxy steroid. It derives from a withaferin A.


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1occ(-c1ccc(O)cc1)c2=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1occ(-c1ccc(O)cc1)c2=O</smiles> is A C-glycosyl compound that is  genistein substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glucosidic linkage. It has the role of plant metabolite . Its functional parent is genistein .  It is also related to or classified as 7-hydroxyisoflavones  . It is also related to or classified as C-glycosyl compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O</smiles> is A glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranoside. It is also related to or classified as glycosylxylose .


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O</smiles> is an abietane diterpenoid that is abieta-8,11,13-trien-20-oic acid substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a member of phenols, an abietane diterpenoid and a monocarboxylic acid.


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=COC=C2)C)CC3=COC=C3)CC4=COC=C4)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=COC=C2)C)CC3=COC=C3)CC4=COC=C4)C</smiles> is Endolide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7NC(=O)C)CO)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7NC(=O)C)CO)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO</smiles> is an amino octasaccharide consisting of four beta-D-galactopyranosyl-(1->4)-beta-D-N-acetylglucosamine disaccharides linked together by (1->3) glycosidic linkage, but with beta-D-glucopyranose replacing beta-D-N-acetylglucosamine as the terminal monosaccharide. It is also related to or classified as amino octasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl and (9Z)-hexadecenoyl respectively. It derives from an octadecanoic acid and a palmitoleic acid. It is a conjugate acid of a 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-).