The molecule <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@H]1OP(O)(=O)[O-])[NH3+])O)O)CO</smiles> <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@H]1OP(O)(=O)[O-])[NH3+])O)O)CO</smiles> is A zwitterion resulting from the transfer of a proton from the phosphate group to the amino group of alpha-D-galactosamine 1-phosphate. It is a conjugate acid of alpha-D-galactosamine 1-phosphate(1-) . It is also related to or classified as zwitterion  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)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)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4R,7S,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]-3-(3-fluorophenyl)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(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N1(C2=CC(=CC=C2)[N+](=O)[O-])N=C(/C(=C/C3=CC=C(C=C3)C(=O)O)/C1=O)C=4C=CC=CC4</smiles> <smiles>N1(C2=CC(=CC=C2)[N+](=O)[O-])N=C(/C(=C/C3=CC=C(C=C3)C(=O)O)/C1=O)C=4C=CC=CC4</smiles> is 4-[(Z)-[1-(3-Nitrophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid. It has the role of anticoronaviral agent . It is also related to or classified as C-nitro compound .


The molecule <smiles>C1C[C@@H](N=C1)C(=O)O</smiles> is a 1-pyrroline-5-carboxylic acid in which the chiral centre has R configuration. It is a conjugate acid of a (R)-1-pyrroline-5-carboxylate. It is an enantiomer of a (S)-1-pyrroline-5-carboxylic acid.


The molecule <smiles>NC(=O)N\C=C/C(=O)OO</smiles> <smiles>NC(=O)N\C=C/C(=O)OO</smiles> is the peracid of ureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. Its functional parent is acrylic acid . It is also related to or classified as ureas , peroxy acid .


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</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</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. 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)C3CCOCC3)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)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,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]-4-oxanecarboxamide. 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]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 2-, 5- and 6-positions. It has a role as a plant metabolite. It derives from a myo-inositol.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)[NH3+])OP([O-])(=O)[O-]</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)[NH3+])OP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion resulting from the deprotonation of the phosphate group of alpha-D-galactosamine 1-phosphate zwitterion. The major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


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


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2N</smiles> is a naphthylamine that is naphthalene substituted by an amino group at position 1. It has a role as a human xenobiotic metabolite.


The molecule <smiles>CC1C(OCCN1)C2=CC=CC=C2</smiles> is a member of the class of morpholines that is morpholine substituted with a phenyl group at position 2 and a methyl group at position 3. It has a role as a metabolite and a sympathomimetic agent. It derives from a morpholine.


The molecule <smiles>[C@@]123O[C@@](CC1)(C[C@@H](O2)[C@H]4O[C@@]([C@H]([C@H]5O[C@]6(CCC[C@@H]([C@H](C(O[C@@H]7[C@@H]([C@@H]([C@]8(OCC[C@H]([C@H]8O)C)O)O[C@@]7(C=CC(=C[C@@H](C[C@@]9(O[C@@H]3CC9)C)C)C)[H])O)=O)C)O6)CC5)O)(CC4=O)C)C</smiles> <smiles>[C@@]123O[C@@](CC1)(C[C@@H](O2)[C@H]4O[C@@]([C@H]([C@H]5O[C@]6(CCC[C@@H]([C@H](C(O[C@@H]7[C@@H]([C@@H]([C@]8(OCC[C@H]([C@H]8O)C)O)O[C@@]7(C=CC(=C[C@@H](C[C@@]9(O[C@@H]3CC9)C)C)C)[H])O)=O)C)O6)CC5)O)(CC4=O)C)C</smiles> is A cyclic polyether isolated from the toxic dinoflagellate Dinophysis acuta. It has the role of toxin . It is also related to or classified as polyether  .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCOC(=O)C1=CC=C(C=C1)N.CCCCOC(=O)C1=CC=C(C=C1)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an organoammonium salt resulting from the formal reaction of butamben with 0.5 mol eq. of picric acid. It has a role as a local anaesthetic. It contains a picrate anion, a butamben and a butamben(1+).


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=CC=CC=C3OC</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=CC=CC=C3OC</smiles> is 2-methoxy-N-[(4S,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N1(C(C(=O)C2=C1C=CC(C(=O)N)=C2)=O)CC=3C=C4C=CC=CC4=CC3</smiles> <smiles>N1(C(C(=O)C2=C1C=CC(C(=O)N)=C2)=O)CC=3C=C4C=CC=CC4=CC3</smiles> is 1-(2-Naphthylmethyl)-2,3-dioxo-indoline-5-carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as indolecarboxamide .


The molecule <smiles>CC1=C(C(=CC=C1)C)N([C@@H](C)C(=O)OC)C(=O)C2=CC=CO2</smiles> is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate that has S configuration. It is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate and a L-alanine derivative. It is an enantiomer of a (R)-furalaxyl.


The molecule <smiles>O[C@H](C/C=C\CCC(O)=O)/C=C/C=C/C=C/[C@@H](O)C/C=C\C/C=C\CC</smiles> <smiles>O[C@H](C/C=C\CCC(O)=O)/C=C/C=C/C=C/[C@@H](O)C/C=C\C/C=C\CC</smiles> is 7R-Maresin 1. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)CC(=O)/C=C/C4=CC=C(C(=C4)OC)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)CC(=O)/C=C/C4=CC=C(C(=C4)OC)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A feruloylacetyl-CoA in which the double bond of the feruloyl group has trans configuration. It is also related to or classified as feruloylacetyl-CoA  .


The molecule <smiles>COc1cc2oc3cc(O)cc(O)c3c(=O)c2cc1O</smiles> <smiles>COc1cc2oc3cc(O)cc(O)c3c(=O)c2cc1O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7 and a methoxy group at position 6. It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N1(C=2C=CC(=CC2)F)N=C(C=3C=CC=CC3)/C(=C/C4=CC=C(C=C4)C(=O)O)/C1=O</smiles> <smiles>N1(C=2C=CC(=CC2)F)N=C(C=3C=CC=CC3)/C(=C/C4=CC=C(C=C4)C(=O)O)/C1=O</smiles> is 4-[(Z)-[1-(4-Fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid. It has the role of anticoronaviral agent . It is also related to or classified as benzoic acids .


The molecule <smiles>COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O.Br</smiles> is a hydrobromide obtained by reaction of NAN 190 with one equivalent of hydrobromic acid. It has a role as a serotonergic antagonist. It contains a NAN 190(1+).


The molecule <smiles>CCOC(=O)N1CCN(CC1)CC(=O)NC2=C(NC3=C2C=C(C=C3)Cl)C(=O)OC</smiles> <smiles>CCOC(=O)N1CCN(CC1)CC(=O)NC2=C(NC3=C2C=C(C=C3)Cl)C(=O)OC</smiles> is 5-chloro-3-[[2-(4-ethoxycarbonyl-1-piperazinyl)-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)CCO</smiles> is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 20. It has a role as a human metabolite and a mouse metabolite. It is a hydroxy monocarboxylic acid and a HETE. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid. It is a conjugate acid of a 20-HETE(1-).


The molecule <smiles>OC1=C(NCCCN)C=C(C(O)=O)C=C1</smiles> <smiles>OC1=C(NCCCN)C=C(C(O)=O)C=C1</smiles> is A monohydroxybenzoic acid that is 3-amino-4-hydroxybenzoic acid in which one of the hydrogens attached to the amino group has been replaced by a 3-aminopropyl group. Derivative of aminohydroxybenzoic acid, a novel and abundant metabolite found in Acinetobacter baylyi ADP1 grown on quinate carbon source. It has the role of bacterial metabolite . Its functional parent is 3-amino-4-hydroxybenzoic acid . It is also related to or classified as monohydroxybenzoic acid , primary amino compound , secondary amino compound .


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-14479. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC2=C(C=C1C(=O)O)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O.C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O</smiles> is a commercially available mixture of 5-carboxyfluorescein and 6-carboxyfluorescein isomers. A fluorescent dye, it is commonly used as a tracer agent. It has a role as a tracer and a fluorescent dye. It contains a 5-carboxyfluorescein and a 6-carboxyfluorescein.


The molecule <smiles>C(/C=C\N)(=O)OO</smiles> <smiles>C(/C=C\N)(=O)OO</smiles> is the peracid of (Z)-3-aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. Its functional parent is acrylic acid . It is also related to or classified as enamine  . It is also related to or classified as peroxy acid .


The molecule <smiles>Cc1cccc(c1)C(O)=O</smiles> <smiles>Cc1cccc(c1)C(O)=O</smiles> is A methylbenzoic acid carrying a methyl substituent at position 3. It has the role of human xenobiotic metabolite . It is a conjugate acid of m-toluate . It is also related to or classified as methylbenzoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 and C-2 is stearoyl. It derives from an octadecanoic acid. It is a conjugate base of a 1,2-distearoylphosphatidylethanolaminium. It is a tautomer of a 1,2-distearoylphosphatidylethanolamine zwitterion.


The molecule <smiles>N1(CC2=C(CC1)NC=3C=CC(=CC23)F)CCCC4=CN=CC=C4</smiles> <smiles>N1(CC2=C(CC1)NC=3C=CC(=CC23)F)CCCC4=CN=CC=C4</smiles> is A beta-carboline that is 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole which is substituted by a 3-(pyridin-3-yl)propyl group at position 2 and a fluoro group at position 8. It has the role of dopamine receptor D2 antagonist . It has the role of antipsychotic agent .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyridines , beta-carbolines .


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)CC3CCCCC3</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)CC3CCCCC3</smiles> is N-[(4S,7S,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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCCC(=O)O</smiles> is a C-nitro compound comprising hexanoic acid with a (2,4-dinitrophenyl)amino substituent at position C-6. It derives from a 6-aminohexanoic acid.


The molecule <smiles>C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCC[NH+]4CCN(CC4)C5=NC=CC=N5</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 a tandospirone.


The molecule <smiles>COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-trans-feruloyl-CoA. Major structure at pH 7.3. It is also related to or classified as feruloyl-CoA(4-)  .


The molecule <smiles>COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1</smiles> <smiles>COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1</smiles> is A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as catechols  . It is also related to or classified as dimethoxybenzene , para-terphenyl .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3CC3)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3CC3)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OP(=O)([O-])[O]</smiles> is an inorganic radical anion, a phosphate ion and a monovalent inorganic anion. It is a conjugate acid of a tetraoxidophosphate(.2-).


The molecule <smiles>CS(=O)CCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of any omega-[(methylsulfinyl)alkyl]glucosinolic acid. It is a conjugate base of an omega-[(methylsulfinyl)alkyl]glucosinolic acid.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)/C=C/C4=C(C=C(C(=C4)OC)O)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)/C=C/C4=C(C=C(C(=C4)OC)O)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is trans-6-hydroxyferuloyl-CoA(4-). Its functional parent is trans-feruloyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl</smiles> is an aromatic amide that is 2-choro-N-(2,6-diethylphenyl)acetamide in which the amide nitrogen has been replaced by a butoxymethyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an aromatic amide, an organochlorine compound and a tertiary carboxamide. It derives from a N-phenylacetamide.


The molecule <smiles>COC1=C(C=C(C=C1)NC(=O)C2=CC3=C(S2)C4=CC=CC=C4N=C3Cl)OC</smiles> <smiles>COC1=C(C=C(C=C1)NC(=O)C2=CC3=C(S2)C4=CC=CC=C4N=C3Cl)OC</smiles> is 4-chloro-N-(3,4-dimethoxyphenyl)-2-thieno[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C=CC=N2)O)CC3=CC=CC=C3)OC(=O)C(C)C</smiles> is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-pyridine-2-yl)carbonyl]amino group at position 3 and an isobutyryloxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactone, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.


The molecule <smiles>C[S+](C)C</smiles> <smiles>C[S+](C)C</smiles> is A sulfonium compound in which the substituents on sulfur are three methyl groups. It is found in the midgut gland of the sea hare, Aplysia brasiliana, and exhibits probable ability to inhibit cholinergic responses. It has the role of animal metabolite . It is also related to or classified as sulfonium compound .


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


The molecule <smiles>CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC=C2)OC(C3=CC=CC=C3)C(F)(F)F</smiles> <smiles>CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC=C2)OC(C3=CC=CC=C3)C(F)(F)F</smiles> is phosphoric acid (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) ester. It is also related to or classified as aryl phosphate .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O</smiles> is taurohyocholic acid. Its functional parent is cholic acid . It is a conjugate acid of taurohyocholate . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 6alpha-hydroxy steroid , amino sulfonic acid .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=[N+](C2=CC=CC=C2C(=C1O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)[O-]</smiles> is an A-type aurachin that is quinoline N-oxide which is substituted by a methyl group at position 2, a hydroxy group at position 3, and a triprenyl group at position 4. It has a role as a bacterial metabolite. It is an A-type aurachin, a quinoline N-oxide, an olefinic compound and a heteroaryl hydroxy compound.


The molecule <smiles>S(C12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)O)CCC)=O)C45C(=O)C6=C(C(O)=CC=C6)C([C@@]4(O)[C@H](O[C@@H](C5)CC(=O)O)CCC)=O</smiles> <smiles>S(C12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)O)CCC)=O)C45C(=O)C6=C(C(O)=CC=C6)C([C@@]4(O)[C@H](O[C@@H](C5)CC(=O)O)CCC)=O</smiles> is Frenolicin G. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>N1(C(C(=O)C=2C1=C(Br)C=CC2)=O)CC=3SC=4C=CC=CC4C3</smiles> <smiles>N1(C(C(=O)C=2C1=C(Br)C=CC2)=O)CC=3SC=4C=CC=CC4C3</smiles> is 1-Benzo[b]thiophen-2-ylmethyl-7-bromo-1H-indole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>C1CCC2=C(N=C3C(=C2C1)C4=C(S3)C(=S)N=CN4)N5CCOCC5</smiles> <smiles>C1CCC2=C(N=C3C(=C2C1)C4=C(S3)C(=S)N=CN4)N5CCOCC5</smiles> is LSM-17286. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C</smiles> is a tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It derives from a (R)-reticuline. It is an enantiomer of a (S)-tembetarine.


The molecule <smiles>COc1cc(C=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O</smiles> <smiles>COc1cc(C=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of feruloylacetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


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)CN3CCOCC3</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)CN3CCOCC3</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-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>O=C1C2=C(C(O)=C3C(=O)[C@]4(O)C(=O)C(C(=O)C)C([C@H]([C@@]4(CC3=C2C)O)OC5OC(C(OC6OC(C(OC(=O)/C(=C\C(CCC)C)/C)C(C6)(O)C)C)CC5)C)=O)C(=O)C=C1OC</smiles> <smiles>O=C1C2=C(C(O)=C3C(=O)[C@]4(O)C(=O)C(C(=O)C)C([C@H]([C@@]4(CC3=C2C)O)OC5OC(C(OC6OC(C(OC(=O)/C(=C\C(CCC)C)/C)C(C6)(O)C)C)CC5)C)=O)C(=O)C=C1OC</smiles> is DMI-2.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>[O-]C(=O)\C=C/C([O-])=O.Clc1ccc2N(C3CCN(CCCN4C(=O)[NH2+]c5ccccc45)CC3)C(=O)[NH2+]c2c1</smiles> <smiles>[O-]C(=O)\C=C/C([O-])=O.Clc1ccc2N(C3CCN(CCCN4C(=O)[NH2+]c5ccccc45)CC3)C(=O)[NH2+]c2c1</smiles> is the maleic acid salt of domperidone. A dopamine antagonist, domperidone is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The maleate salt is used in tablet preparations, while the free base is used in oral suspensions. It has the role of dopaminergic antagonist . It has the role of antiemetic . It is also related to or classified as maleate salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2CCC2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(cyclobutylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>C(/C=C\N)(=O)[O-]</smiles> <smiles>C(/C=C\N)(=O)[O-]</smiles> is the conjugate base of (Z)-3-aminoacrylic acid - major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1CSC(=N1)N</smiles> is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole substituted by an amino group at position 2. It is a member of 1,3-thiazoles and a primary amino compound.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)CC(=O)/C=C/C4=CC=C(C(=C4)OC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)CC(=O)/C=C/C4=CC=C(C(=C4)OC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A feruloylacetyl-CoA(4-) in which the C=C double bond of the feruloyl group has trans configuration. It is also related to or classified as feruloylacetyl-CoA(4-)  .


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,9S)-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>CC1=C2C(=CC(=C1C(=O)C)O)CC(CC2=O)O</smiles> is a member of the class tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by an acetyl, two hydroxy and methyl groups at positions 7, 3, 6 and 8 respectively. It isolated from Micromonospora and acts as an inhibitor of lipid peroxidation. It has a role as a metabolite and an antioxidant. It is a cyclic ketone, a member of phenols, a secondary alcohol, a methyl ketone, a member of tetralins and an aromatic ketone.


The molecule <smiles>[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C([O-])=O</smiles> <smiles>[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C([O-])=O</smiles> is A cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>CCCCN1CCCC1CNC(=O)C2=C(C3=CC=CC=C3C(=C2)C#N)OC</smiles> is a naphthalenecarboxamide resulting from the formal condensation of the carboxylic acid group of 4-cyano-1-methoxynaphthalene-2-carboxylic acid with the primary amino group of 1-(1-butylpyrrolidin-2-yl]methanamine. It is a highly potent, competitive, preferential dopamine D3 receptor antagonist, centrally active upon systemic administration. It has a role as a dopaminergic antagonist. It is a tertiary amino compound, a nitrile, a naphthalenecarboxamide, a member of pyrrolidines and an aromatic ether.


The molecule <smiles>P(=O)(O)(OC[C@@H]([C@@H]([C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O)O)O</smiles> <smiles>P(=O)(O)(OC[C@@H]([C@@H]([C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O)O)O</smiles> is A disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a 5-phosphate beta-WTA (Staphylococcus aureus Wall Teichoic Acid) analogue. It is also related to or classified as amino disaccharide , disaccharide phosphate .


The molecule <smiles>CCC1=CC2=C(S1)N=CN=C2SCC(=O)C(=C3N(C4=CC=CC=C4N3C)C)C#N</smiles> <smiles>CCC1=CC2=C(S1)N=CN=C2SCC(=O)C(=C3N(C4=CC=CC=C4N3C)C)C#N</smiles> is 2-(1,3-dimethyl-2-benzimidazolylidene)-4-[(6-ethyl-4-thieno[2,3-d]pyrimidinyl)thio]-3-oxobutanenitrile. 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>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)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=C3C)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]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-diphosphate having adenine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a dADP(3-).


The molecule <smiles>CCCSS(=O)CCC</smiles> is a sulfinic acid derivative obtained by formal condensation of propanethiosulfinic acid with propanethiol. It has a role as a plant metabolite, a rat metabolite, an antioxidant and an antibacterial agent. It is a sulfoxide and a sulfinic acid derivative.


The molecule <smiles>OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> <smiles>OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> is the furanose form of 2-deoxy-D-ribose 5-phosphate. Its functional parent is D-ribose . It is a conjugate acid of 2-deoxy-D-ribofuranose 5-phosphate(2-) . It is also related to or classified as 2-deoxy-D-ribose 5-phosphate  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4S,7R,8S)-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]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)OP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(=O)OP(O)(=O)OP(O)(O)=O</smiles> is the ester or anhydride formed by condensation between diphosphoric and acetic acids. It is also related to or classified as acyl diphosphate .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]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(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CC3)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CC3)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl</smiles> is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has a role as an antibacterial agent, a fungicide, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antimalarial, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a xenobiotic, a persistent organic pollutant and a drug allergen. It is a member of phenols, an aromatic ether, a dichlorobenzene and a member of monochlorobenzenes.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C(=O)O)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of 3-carboxy-3-hydroxypropanoic acid. It is an omega-carboxyacyl-CoA and a 3-hydroxyacyl-CoA. It derives from a malic acid. It is a conjugate acid of a 3-carboxy-3-hydroxypropanoyl-CoA(5-).


The molecule <smiles>O=[N+]([O-])/C(=C(/C=C/C=C/C=C(/[C@@H](O)C(C(=O)NC/C=C/C=C/[C@H](O)[C@@H](C[C@H](OC)[C@@]1(O)[C@]2(N(C)C([C@@H]1C)=O)C(=O)OC2)C)(C)C)\C)\C)/C</smiles> <smiles>O=[N+]([O-])/C(=C(/C=C/C=C/C=C(/[C@@H](O)C(C(=O)NC/C=C/C=C/[C@H](O)[C@@H](C[C@H](OC)[C@@]1(O)[C@]2(N(C)C([C@@H]1C)=O)C(=O)OC2)C)(C)C)\C)\C)/C</smiles> is Lajollamycin B. 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=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CC=C5</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CC=C5</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N1(C=2C=CC(=CC2)C#N)N=C(/C(=C/C3=CC=C(C=C3)C(=O)O)/C1=O)C=4C=CC=CC4</smiles> <smiles>N1(C=2C=CC(=CC2)C#N)N=C(/C(=C/C3=CC=C(C=C3)C(=O)O)/C1=O)C=4C=CC=CC4</smiles> is 4-[(Z)-[1-(4-Cyanophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid. It has the role of anticoronaviral agent . It is also related to or classified as benzoic acids .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\\2CC(C(C(CC(=O)CC(C(CCC(CC(CC(CC(=O)OC(C(C(C(/C=C/C=C/CC/C=C/C=C/C=C/C=C2)C)O)C)C)O)O)O)O)O)O)C(=O)O)O)O)N)O</smiles> is a polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. The keto-form of nystatin A1. It is a member of nystatins and a carboxylic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an octadecadienoyl-CoA(4-) resulting from the deprotonation of phosphate and diphosphate functions of linoleoyl-CoA. It is a conjugate base of a linoleoyl-CoA.


The molecule <smiles>C(/C=C\N)(=O)O</smiles> <smiles>C(/C=C\N)(=O)O</smiles> is A monocarboxylic acid comprising acrylic acid carrying a 3-amino substituent and having (Z)-stereochemistry. Its functional parent is acrylic acid . It is a conjugate acid of (Z)-3-aminoacrylate . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked respectively in (2->3), (1->4), (1->2) and (2->6), (1->4), (1->2) sequences. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CN(CC(=O)OC)C1CC(=O)N(C1=O)C2=CC=C(C=C2)Cl</smiles> <smiles>CN(CC(=O)OC)C1CC(=O)N(C1=O)C2=CC=C(C=C2)Cl</smiles> is 2-[[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-methylamino]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2R,3S)-glycosmisic acid.


The molecule <smiles>C1(NC(C=C(N1)C(NCCC(=O)O)=O)=O)=O</smiles> <smiles>C1(NC(C=C(N1)C(NCCC(=O)O)=O)=O)=O</smiles> is A beta-alanine derivative obtained by formal condensation of the carboxy group of orotic acid with the amino group of beta-alanine. One of a series of mucosal-associated invariant T (MAIT) cell agonists. It has the role of MAIT cell agonist . Its functional parent is orotic acid . It is also related to or classified as beta-alanine derivative .


The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H]1O</smiles> is A ribofuranose having D-configuration. It is also related to or classified as D-ribose  . It is also related to or classified as ribofuranose  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> is a secondary carboxamide obtained by formal condensation of the carboxy group of acetic acid with the amino group of dopamine. A dopamine metabolite. It has a role as a human urinary metabolite and a marine metabolite. It is a secondary carboxamide, a member of acetamides and a member of catechols. It derives from a dopamine.


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</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</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-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>C1=CC=C(C(=C1)C#N)NC(=O)COC2=C(C=C(C3=C2N=CC=C3)Br)Br</smiles> <smiles>C1=CC=C(C(=C1)C#N)NC(=O)COC2=C(C=C(C3=C2N=CC=C3)Br)Br</smiles> is N-(2-cyanophenyl)-2-[(5,7-dibromo-8-quinolinyl)oxy]acetamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as quinolines .


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\CCCCC(=O)O</smiles> is an octadecadienoic acid in which the two double bonds have Z-geochemistry and are located at positions 6 and 9. It is a conjugate acid of a (6Z,9Z)-octadecadienoate.


The molecule <smiles>CC(C)=CCc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1O</smiles> <smiles>CC(C)=CCc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1O</smiles> is A trihydroxyflavone that is  galangin substituted by a prenyl group at position 6. Its functional parent is galangin .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>O.O.O.[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1</smiles> <smiles>O.O.O.[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1</smiles> is the trihydrate form of  docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer. It has the role of antineoplastic agent . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as hydrate .


The molecule <smiles>C1=C(O[C@@H]([C@@H]([C@H]1O)O)O)C(=O)[O-]</smiles> is a hexuronate that results from the removal of a proton from the carboxy group of 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid. It is a hexuronate and a monocarboxylic acid anion. It is a conjugate base of a 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid.


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1D-myo-inositol 1,4-bisphosphate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,4-bisphosphate.


The molecule <smiles>COC(=O)C(O)C(C(C)C)C([O-])=O</smiles> <smiles>COC(=O)C(O)C(C(C)C)C([O-])=O</smiles> is the conjugate base of a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is succinic acid . It is also related to or classified as carboxylic ester  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar having ADP as the nucleotide fragment and D-ribofuranos-5-yl as the sugar component. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is ADP . It is a conjugate acid of ADP-D-ribose(2-) . It is also related to or classified as ADP-sugar .


The molecule <smiles>CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> <smiles>CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is pantetheine 4'-phosphate with D (R) configuration at the 2' position. It has the role of prosthetic group . It is a conjugate acid of D-pantetheine 4'-phosphate(2-) . It is also related to or classified as pantetheine 4'-phosphate  .


The molecule <smiles>OC(CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO)=O</smiles> <smiles>OC(CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO)=O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has the role of plant metabolite . Its functional parent is nonanedioic acid . It is a conjugate acid of 2-azelaoyl-sn-glycero-3-phosphocholine(1-) . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)N</smiles> is a ribonucleoside triphosphate oxoanion that is the trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. It is a conjugate acid of an ATP(4-).


The molecule <smiles>CCCCCCOC1=NSN=C1C2=CCCN(C2)C</smiles> is a member of thiadiazoles and a tetrahydropyridine. It has a role as a muscarinic agonist and a serotonergic agonist.


The molecule <smiles>CC(=O)c1ccc(O)c(O)c1</smiles> <smiles>CC(=O)c1ccc(O)c(O)c1</smiles> is A dihydroxyacetophenone that is acetophenone carrying hydroxy groups at positions 3' and 4'.  It is also related to or classified as catechols  . It is also related to or classified as dihydroxyacetophenone .


The molecule <smiles>CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexanoyl-CoA. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is coenzyme A . Its functional parent is (S)-3-hydroxyhexanoic acid . It is a conjugate acid of (S)-3-hydroxyhexanoyl-CoA(4-) . It is also related to or classified as hydroxy fatty acyl-CoA .


The molecule <smiles>[O-]C(CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO)=O</smiles> <smiles>[O-]C(CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO)=O</smiles> is the conjugate base of 2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1</smiles> <smiles>Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1</smiles> is gemfibrozil. It has the role of antilipemic drug . Its functional parent is valeric acid . It is also related to or classified as aromatic ether .


The molecule <smiles>COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC</smiles> <smiles>COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC</smiles> is A ubiquinol in which the polyprenyl substituent is hexaprenyl. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as ubiquinol  . It is also related to or classified as polyprenylhydroquinone .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O</smiles> is a branched trisaccharide in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->4)-alpha-D-Galp and an alpha-D-Glcp-(1->3)-alpha-D-Galp.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose resicues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosamine.


The molecule <smiles>C1[C@@]2([H])[C@@](CO[C@@H]2C=3C=CC4=C(C3)OCO4)([H])[C@H](O1)C5=CC6=C(C=C5O)OCO6</smiles> <smiles>C1[C@@]2([H])[C@@](CO[C@@H]2C=3C=CC4=C(C3)OCO4)([H])[C@H](O1)C5=CC6=C(C=C5O)OCO6</smiles> is A furofuran that is cis-tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 6-hydroxy-1,3-benzodioxol-5-yl group at position 1S and a 1,3-benzodioxol-5-yl group at position 4S. It is metabolite found in sesame seeds. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as organic hydroxy compound , benzodioxoles , furofuran .


The molecule <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is A ubiquinone compound having a (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl substituent at position 2. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as ubiquinones  .


The molecule <smiles>[NH4+].[NH4+].OP(=O)(O)[O-].OS(=O)(=O)[O-]</smiles> is an inorganic sulfate salt obtained by reaction of sulfuric acid with one equivalent of ammonium phosphate. It has a role as a fertilizer. It is an inorganic phosphate, an ammonium salt and an inorganic sulfate salt.


The molecule <smiles>OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O</smiles> <smiles>OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O</smiles> is A 7-hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of plant metabolite . It has the role of phytoestrogen . It has the role of human urinary metabolite . It is a conjugate acid of genistein(1-) . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>CCCCCCCC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N</smiles> is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which an L-cysteinylglycinyl group is attached at position 6R via a sulfide linkage. It has a role as a mouse metabolite, a rat metabolite and a xenobiotic metabolite. It is a leukotriene, an organic sulfide and a dipeptide.


The molecule <smiles>C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O</smiles> <smiles>C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O</smiles> is A glycosyloxyisoflavone that is genistein substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has the role of plant metabolite . Its functional parent is genistein . It is also related to or classified as gentiobioside  . It is also related to or classified as hydroxyisoflavone , disaccharide derivative , glycosyloxyisoflavone .


The molecule <smiles>CCCC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a member of oxopentanoates. It derives from a valerate. It is a conjugate base of a 2-oxopentanoic acid.


The molecule <smiles>O=C1O[C@@H]2[C@]3([C@@]4(O[C@H]([C@H]([C@H]3C1)C)[C@@H]([C@@H](C(C)C)C)O4)C=5C=C6C[C@@H](O)CCC6=C(C5[C@H]2O)C)C</smiles> <smiles>O=C1O[C@@H]2[C@]3([C@@]4(O[C@H]([C@H]([C@H]3C1)C)[C@@H]([C@@H](C(C)C)C)O4)C=5C=C6C[C@@H](O)CCC6=C(C5[C@H]2O)C)C</smiles> is Asperfloketal B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)[O-])O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C.[Na+]</smiles> <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)[O-])O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C.[Na+]</smiles> is A neoglycolipid consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, onr fucose residue, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is also related to or classified as glycoside  . It is also related to or classified as oligosaccharide sulfate , neoglycolipid .


The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS([O-])(=O)=O)O</smiles> <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS([O-])(=O)=O)O</smiles> is A galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as stearoyl. It is also related to or classified as beta-D-galactosylceramide sulfate(1-)  .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It has a role as an epitope.


The molecule <smiles>CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl</smiles> is a 1,2-thiazole that is 1,2-thiazol-3(2H)-one substituted by chloro groups at positions 4 and 5 and an octyl group at position 2. It is used as a fungicide. It has a role as an environmental contaminant, a xenobiotic and a fungicide. It is an organochlorine compound and a member of 1,2-thiazoles.


The molecule <smiles>O([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[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)O)O)O)O)O)O)O)O)O)O)O)O)C=5C(=CC(=CC5)/C=C/C(CC(/C=C/C=6C=C(C(O)=CC6)OC)=O)=O)OC</smiles> <smiles>O([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[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)O)O)O)O)O)O)O)O)O)O)O)O)C=5C(=CC(=CC5)/C=C/C(CC(/C=C/C=6C=C(C(O)=CC6)OC)=O)=O)OC</smiles> is A glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has the role of plant metabolite . Its functional parent is curcumin . It is also related to or classified as glycoside  . It is also related to or classified as enol  . It is also related to or classified as enone  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C</smiles> is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of chenodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and an O-acyl carbohydrate. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-).


The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O</smiles> is a galactonate compound having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-galactonic acid. It is an enantiomer of a L-galactonate.


The molecule <smiles>OC(Cc1cc(I)c([O-])c(I)c1)C([O-])=O</smiles> <smiles>OC(Cc1cc(I)c([O-])c(I)c1)C([O-])=O</smiles> is the conjugate base of 3-(4-hydroxy-3,5-diiodophenyl)lactic acid; major species at pH 7.3. Its functional parent is lactate . It is also related to or classified as organoiodine compound  .


The molecule <smiles>COC1=C(O)C=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1</smiles> <smiles>COC1=C(O)C=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1</smiles> is A beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. It has the role of geroprotector . It has the role of metabolite . It has the role of biological pigment . It has the role of antineoplastic agent . It has the role of flavouring agent . It has the role of antifungal agent . It has the role of lipoxygenase inhibitor . It has the role of dye . It has the role of iron chelator . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of radical scavenger . It has the role of contraceptive drug . It has the role of EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor . It has the role of nutraceutical . It has the role of immunomodulator . It has the role of ligand . It has the role of EC 1.1.1.205 (IMP dehydrogenase) inhibitor . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of hepatoprotective agent . It has the role of neuroprotective agent . It has the role of EC 1.8.1.9 (thioredoxin reductase) inhibitor . It has the role of anti-inflammatory agent . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It has the role of food colouring . It has the role of EC 1.1.1.25 (shikimate dehydrogenase) inhibitor . Its functional parent is trans-ferulic acid .   It is also related to or classified as enone  . It is also related to or classified as polyphenol , aromatic ether , beta-diketone , diarylheptanoid .


The molecule <smiles>CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)OC(=O)C</smiles> is the organosulfate oxoanion formed by deprotonation of the sulfo group in beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr. It is a conjugate base of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr.


The molecule <smiles>O(C=1C(=CC(\C=C\C(CC(\C=C\C=2C=C(C(=CC2)O)OC)=O)=O)=CC1)OC)[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)O)O)O)O</smiles> <smiles>O(C=1C(=CC(\C=C\C(CC(\C=C\C=2C=C(C(=CC2)O)OC)=O)=O)=CC1)OC)[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)O)O)O)O</smiles> is A glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has the role of plant metabolite . Its functional parent is curcumin . It is also related to or classified as glycoside  . It is also related to or classified as enol  .  It is also related to or classified as enone  . It is also related to or classified as aromatic ether , trisaccharide derivative .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C</smiles> is A 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is 5alpha-ergostane . It is also related to or classified as Delta(5),Delta(7)-sterol  . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a 6-p-coumaroylglucosyl residue. It has a role as a metabolite. It is a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone and a 4-coumaric acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tetracosanoic (lignoceric) acid. It is an intermediate in the biosynthesis of unsaturated fatty acids. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is coenzyme A . Its functional parent is tetracosanoic acid . It is a conjugate acid of tetracosanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as very long-chain fatty acyl-CoA .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)[O-])O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)O)O)O)NC(=O)C)O.[Na+]</smiles> <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)[O-])O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)O)O)O)NC(=O)C)O.[Na+]</smiles> is A neoglycolipid consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is also related to or classified as glycoside  . It is also related to or classified as oligosaccharide sulfate , neoglycolipid .


The molecule <smiles>C[C@]12CC[C@H]\\3[C@H]([C@@H]1CCC2=O)CCC(=O)/C3=C\\C=C(\\C(=O)O)/[O-]</smiles> is a steroid acid anion that is the conjugate base of (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. A meta-cleavage metabolite in the estrogen degradation pathway. It has a role as a bacterial metabolite. It is a conjugate base of a (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid.


The molecule <smiles>S=C1SC(C)C(N1)C(=O)O[C@H]2[C@H](O[C@H]3O[C@H]([C@](O)([C@@H](OC(=O)[C@@H](CC)C)C)[C@H](C3)OC)C)[C@@H](O)[C@H]([C@@]4(O)C(O)=C(C(=N)C(C4)=O)C(=O)O)O[C@@H]2COC(=O)C</smiles> <smiles>S=C1SC(C)C(N1)C(=O)O[C@H]2[C@H](O[C@H]3O[C@H]([C@](O)([C@@H](OC(=O)[C@@H](CC)C)C)[C@H](C3)OC)C)[C@@H](O)[C@H]([C@@]4(O)C(O)=C(C(=N)C(C4)=O)C(=O)O)O[C@@H]2COC(=O)C</smiles> is U-77,802. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O</smiles> is A sialotetraosylceramide consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage. It is also related to or classified as sialotetraosylceramide , oligosaccharide sulfate .


The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCCCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of 19-(4-hydroxyphenyl)nonadecanoic acid; major species at pH 7.3. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoic acid.


The molecule <smiles>O=C1O[C@@H]2[C@]3([C@@]4(O[C@H]([C@H]([C@H]3C1)C)[C@@H]([C@@H](C(C)C)C)O4)C=5C=C6CC[C@@H](CC6=C(C5[C@H]2O)C)O)C</smiles> <smiles>O=C1O[C@@H]2[C@]3([C@@]4(O[C@H]([C@H]([C@H]3C1)C)[C@@H]([C@@H](C(C)C)C)O4)C=5C=C6CC[C@@H](CC6=C(C5[C@H]2O)C)O)C</smiles> is Asperfloketal A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCC(C)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 hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylnonanoic acid. It is a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 3-methylnonanoyl-CoA(4-).


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an ADP-aldose having alpha-D-glucopyranose as the sugar moiety. It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of ADP alpha-D-glucoside(2-) . It is also related to or classified as ADP-aldose  . It is also related to or classified as alpha-D-glucoside  .


The molecule <smiles>C=1C=C(C=C2C(=CNC12)CCNC(=O)C)OC</smiles> <smiles>C=1C=C(C=C2C(=CNC12)CCNC(=O)C)OC</smiles> is A member of the class of  acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. It has the role of geroprotector . It has the role of hormone . It has the role of central nervous system depressant . It has the role of anticonvulsant . It has the role of radical scavenger . It has the role of immunological adjuvant . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is tryptamine . It is also related to or classified as acetamides , tryptamines .


The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. A tetramer of (3R)-hydroxybutanoate; the major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid.


The molecule <smiles>C(CCCCCC)CCC(=O)O</smiles> <smiles>C(CCCCCC)CCC(=O)O</smiles> is A C10, straight-chain saturated fatty acid. It has the role of volatile oil component . It has the role of antibacterial agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of decanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>CCCCCCCC(O)=O</smiles> <smiles>CCCCCCCC(O)=O</smiles> is A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid. It has the role of antibacterial agent . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of octanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>C(C[C@@H](C(O)=O)N)ON</smiles> <smiles>C(C[C@@H](C(O)=O)N)ON</smiles> is A non-proteinogenic L-alpha-amino acid that is L-homoserine in which the hydroxy group at position 4 is substituted by an aminooxy group. It has been isolated from legumes and plays an essential role in lugume chemical defense against insects. It has the role of phytogenic insecticide . It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is L-homoserine . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of tetracosanoyl-CoA. The major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain acyl-CoA(4-)  .


The molecule <smiles>CC1=C(C=CC(=C1O)O)Cl</smiles> is a chlorocatechol that is catechol which is substituted by a methyl group at position 3 and a chlorine at position 4. It is a methylcatechol, a chlorocatechol and a member of monochlorobenzenes. It derives from a 3-methylcatechol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-hexacosenoic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is trans-2-hexacosenoic acid . It is a conjugate acid of trans-2-hexacosenoyl-CoA(4-) .  It is also related to or classified as trans-2-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA , very long-chain fatty acyl-CoA .


The molecule <smiles>N=1N(C(=CC1Br)C(=O)NC2=C(C=C(C=C2C)C#N)C(=O)NC)C=3N=CC=CC3Cl</smiles> <smiles>N=1N(C(=CC1Br)C(=O)NC2=C(C=C(C=C2C)C#N)C(=O)NC)C=3N=CC=CC3Cl</smiles> is A carboxamide that is chlorantraniliprole in which the chlorine atom attached to the phenyl ring has been replaced by a cyano group. A ryanodine receptor agonist, it is used as insecticide for the control of whitefly, thrips, aphids, fruitflies, and fruit worms in crops such as onions, potatoes and tomatoes. It is highly toxic to honeybees. It has the role of ryanodine receptor agonist . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  .   It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as pyrazole insecticide , pyridines .


The molecule <smiles>OC(=O)C(c1ccccc1)c1ccccc1</smiles> <smiles>OC(=O)C(c1ccccc1)c1ccccc1</smiles> is A monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively. It has the role of xenobiotic metabolite . Its functional parent is acetic acid . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> is dianion of dTDP-4-dehydro-6-deoxy-alpha-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3.  It is an intermediate in dTDP-rhamnose biosynthesis. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(C[C@@H](C([O-])=O)[NH3+])ON</smiles> <smiles>C(C[C@@H](C([O-])=O)[NH3+])ON</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-canaline; major species at pH 7.3. Its functional parent is L-homoserine zwitterion . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2,3-didehydropristanic acid. It is a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (E)-2,3-didehydropristanoyl-CoA(4-).


The molecule <smiles>CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is decanoic acid . Its functional parent is (S)-3-hydroxydecanoic acid . It is a conjugate acid of (S)-3-hydroxydecanoyl-CoA(4-) . It is also related to or classified as 3-hydroxydecanoyl-CoA  .


The molecule <smiles>C12=CC(=CC(=C1C(C=C(O2)C=3C=CC(=CC3)O)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> <smiles>C12=CC(=CC(=C1C(C=C(O2)C=3C=CC(=CC3)O)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is A glycosyloxyflavone that is apigenin substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has the role of plant metabolite . Its functional parent is apigenin . It is also related to or classified as gentiobioside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone , disaccharide derivative .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is the ergosterol analogue of a sterol 3-beta-D-glucoside. It has the role of metabolite . It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is ergosterol . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N</smiles> is a nicotinamide mononucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a NMN(+). It is a conjugate acid of a NMN(-).


The molecule <smiles>O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(O)=C(O)C5)C([H])=O)C)C)C</smiles> <smiles>O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(O)=C(O)C5)C([H])=O)C)C)C</smiles> is A carbopolycyclic compound with formula C29H36O6, originally isolated from Tripterygium wilfordii. It has the role of EC 2.4.1.17 (glucuronosyltransferase) inhibitor . It has the role of immunosuppressive agent . It has the role of anti-inflammatory agent . It has the role of nephroprotective agent . It has the role of plant metabolite .  It is also related to or classified as arenecarbaldehyde  .    It is also related to or classified as enone  . It is also related to or classified as benzenediols , carbopolycyclic compound , oxo monocarboxylic acid , cyclic ketone .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C</smiles> is A sialopentaosylceramide consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage; commonly known as lactamized sialyl 6-sulfo Lewis X ganglioside. It is also related to or classified as sialopentaosylceramide , oligosaccharide sulfate .


The molecule <smiles>O=C1C2=C3OC(=CC4=C3C(C[C@H](O4)CC(=O)OC)=CC2=CC=C1)C=C(O)CC</smiles> <smiles>O=C1C2=C3OC(=CC4=C3C(C[C@H](O4)CC(=O)OC)=CC2=CC=C1)C=C(O)CC</smiles> is Streptoketide B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)N(CCCC[C@@H](C(=O)[O-])NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)[O-])(C(=O)[O-])O)O</smiles> is a tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3. It is a conjugate base of an aerobactin.


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


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)O)OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C=7C=C(C(=CC7)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)O)OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C=7C=C(C(=CC7)O)O</smiles> is A quercetin O-glucoside that is quercetin attached to a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside residue at position 3 via a glycosidic linkage. It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as tetrasaccharide derivative , quercetin O-glucoside .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)O</smiles> is an arenesulfonic acid that is benzenesulfonic acid in which the hydrogen at position 4 is replaced by a methyl group. It is a member of toluenes and an arenesulfonic acid. It is a conjugate acid of a toluene-4-sulfonate.


The molecule <smiles>CCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCC(O)=O</smiles> is A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil. It has the role of antibacterial agent . It has the role of plant metabolite . It has the role of algal metabolite . It is a conjugate acid of dodecanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>O(CCCCCCCCCCCCCCCC([O-])=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1</smiles> <smiles>O(CCCCCCCCCCCCCCCC([O-])=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1</smiles> is A monocarboxylic acid anion that is the conjugate base of 16-sinapoyloxypalmitic acid resulting from the deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CNCC(=O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylamino-2-thiouracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate.


The molecule <smiles>O(CCCCCCCCCCCCCCCC(O)=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1</smiles> <smiles>O(CCCCCCCCCCCCCCCC(O)=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of trans-sinapic acid with the hydroxy group of 16-hydroxyhexadecanoic acid. Its functional parent is trans-sinapic acid . It is a conjugate acid of 16-sinapoyloxypalmitate .  It is also related to or classified as carboxylic ester  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(OC)=C(O)C5)CO)C)C)C</smiles> <smiles>O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(OC)=C(O)C5)CO)C)C)C</smiles> is A pentacyclic triterpenoid with formula C30H40O6, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as guaiacols  .  It is also related to or classified as aromatic primary alcohol  .    It is also related to or classified as enone  . It is also related to or classified as pentacyclic triterpenoid , carbopolycyclic compound , oxo monocarboxylic acid , cyclic terpene ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O</smiles> is the trans-isomer of 2-hexacosenoic acid. It is also related to or classified as 2-hexacosenoic acid  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 20:4 in which the acyl group at position 1 is (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonoyl) and the hydroxy group at position 2 is unsubstituted. It has a role as a mouse metabolite. It derives from an arachidonic acid.


The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is an anthracycline cation resulting from the protonation of the amino group of 4'-epidoxorubicin. Its functional parent is doxorubicin . It is a conjugate acid of 4'-epidoxorubicin . It is also related to or classified as anthracycline cation .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> is A 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by additional hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer). It has the role of estrogen . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of human metabolite . It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-hydroxy steroid .


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](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-D-glucosamine and a N-acetyl-alpha-D-galactosamine.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to the reducing-end N-acetyl-beta-D-glucosamine residue.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc. It is also related to or classified as beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc(1-)  . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(C(=O)C3)C=C(O)C=C4)[H])[H])(C[C@H]1O)[H])C</smiles> <smiles>O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(C(=O)C3)C=C(O)C=C4)[H])[H])(C[C@H]1O)[H])C</smiles> is A 3-hydroxy steroid that is estriol carrying an oxo group at position 6. It has the role of human urinary metabolite . Its functional parent is estriol . It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>C[C@H](C(=O)[O-])[NH2+][C@@H](CCC[NH+]=C(N)N)C(=O)[O-]</smiles> is a D-alpha-amino acid zwitterion that is D-octopine in which both carboxy groups are anionic and the secondary amino and guanidine imino functions are protonated. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine.


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(cc(=O)[nH]c1=O)C([O-])=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(cc(=O)[nH]c1=O)C([O-])=O</smiles> is trianion of orotidine 5'-phosphate arising from deprotonation of carboxylic acid and phosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]</smiles> <smiles>O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]</smiles> is A bile acid that is 5alpha-cholan-24-oic acid carrying an oxo group at position 3 and a hydroxy group at position 7beta. It is also related to or classified as 3-oxo-5alpha-steroid  .  It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as bile acid , 5alpha-cholanic acids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxohexacosanoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain 3-oxoacyl-CoA(4-)  .


The molecule <smiles>CC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C</smiles> is a limonoid isolated from the ripe fruits of Melia azedarach. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an epoxide, a member of furans, an organic heterohexacyclic compound, a triol and a secondary alpha-hydroxy ketone.


The molecule <smiles>O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Ca+2]</smiles> <smiles>O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Ca+2]</smiles> is an organic calcium salt that is the monocalcium salt of ethylenediaminetetraacetic acid (EDTA). It has the role of chelator . It is also related to or classified as organic calcium salt .


The molecule <smiles>[C@]12(CC[C@H](CC2C[C@@H](C3C4[C@](CCC13)(C(CC4)[C@@H](C(CCC(O)=O)O)O)C)O)O)C</smiles> <smiles>[C@]12(CC[C@H](CC2C[C@@H](C3C4[C@](CCC13)(C(CC4)[C@@H](C(CCC(O)=O)O)O)C)O)O)C</smiles> is 3a,7b,21-trihydroxy-5b-cholanoic acid. It has the role of androgen .  It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 21-hydroxy steroid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-hexacosenoyl-CoA. It is also related to or classified as 2,3-trans-enoyl CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C1=CC(=CC=C1N=NC2=CC=C(C=C2)[As](=O)(O)O)[As](=O)(O)O</smiles> is the monoazo compound formed from arsanilic acid. It is used as an immunologic research tool. It has a role as a hapten and an allergen. It is a monoazo compound and an organoarsonic acid. It derives from an arsanilic acid.


The molecule <smiles>O=C(NCCCCNC(=O)CCC1=CC(OC)=C(O)C=C1)CCC2=CC(OC)=C(O)C=C2</smiles> <smiles>O=C(NCCCCNC(=O)CCC1=CC(OC)=C(O)C=C1)CCC2=CC(OC)=C(O)C=C2</smiles> is JBIR-94. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>OC(=O)CNC(=O)Cc1ccc(O)cc1</smiles> <smiles>OC(=O)CNC(=O)Cc1ccc(O)cc1</smiles> is phenylacetylglycine hydroxylated at the phenyl C-4 position. It has the role of mouse metabolite . Its functional parent is phenylacetylglycine . It is also related to or classified as N-acylglycine  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@@H](O)[C@@H](O)[C@@]21O</smiles> <smiles>[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@@H](O)[C@@H](O)[C@@]21O</smiles> is (9xi,14xi,25S)-cholestane-3beta,4beta,6alpha,7alpha,8,15alpha,16beta,26-octol. It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  .    It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as 8-hydroxy steroid , 6alpha-hydroxy steroid , 26-hydroxy steroid , 4-hydroxy steroid .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)C(O)=O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)C(O)=O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C</smiles> is deoxycholic acid 3-glucuronide. Its functional parent is deoxycholic acid . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)NC(=O)C)O)N</smiles> is a trideoxyhexose comprising D-galactopyranose having the hydroxy groups at positions 2- and 4- replaced by acetamido and amino groups respectively and also deoxygenated at the 6-position. It is an amino sugar and a trideoxyhexose derivative.


The molecule <smiles>[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> <smiles>[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is A tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate acid of EDTA(3-) . It is also related to or classified as tetracarboxylic acid anion .


The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1c(OC)cc(OC)c(OC)c41</smiles> <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1c(OC)cc(OC)c(OC)c41</smiles> is 19(E)-18-demethoxygardneramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3COS(=O)(=O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]6O[C@H]([C@H]([C@H]([C@@H]6O)O)O)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3COS(=O)(=O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]6O[C@H]([C@H]([C@H]([C@@H]6O)O)O)C</smiles> is A sialopentaosylceramide consisting of a branched hexasaccharide made up from one sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage; commonly known as sialyl 6-sulfo Lewis X. It is also related to or classified as sialopentaosylceramide , oligosaccharide sulfate .


The molecule <smiles>C([C@H]1C(=O)NC(=O)N1)C(=O)O</smiles> is an imidazolidine-2,4-dione having a carboxymethyl group at the 5-position. It derives from a hydantoin. It is a conjugate acid of a L-5-carboxylatomethylhydantoin(1-).


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCNC1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCNC1=O</smiles> is A member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. Its functional parent is zebularine . It is also related to or classified as pyrimidone , pyrimidine ribonucleosides .


The molecule <smiles>OC[C@@H]([C@H]([C@H](C([O-])=O)O)O)O</smiles> <smiles>OC[C@@H]([C@H]([C@H](C([O-])=O)O)O)O</smiles> is A lyxonate that is the conjugate base of L-lyxonic acid, obtained by the deprotonation of the carboxy group. It has the role of metabolite . It is also related to or classified as lyxonate .


The molecule <smiles>CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O</smiles> <smiles>CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O</smiles> is an amido pentasaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. Its functional parent is alpha-D-mannose . It is also related to or classified as amino pentasaccharide .


The molecule <smiles>CCOC(=O)[C@@H](C)O</smiles> is the (2R)-enantiomer of ethyl lactate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (R)-lactic acid. It is an enantiomer of an ethyl (2S)-lactate.


The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CCCNC(=N)N</smiles> <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CCCNC(=N)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-arginine. Its functional parent is L-arginine . Its functional parent is L-asparagine . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It derives from a (R)-2-hydroxylignoceric acid. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-).