The molecule <smiles>CC(C)N(C(C1=C(C=CC(=C1)OC)OC)C(=O)NCC2=CC=CO2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> <smiles>CC(C)N(C(C1=C(C=CC(=C1)OC)OC)C(=O)NCC2=CC=CO2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> is 2-[[2-(1-benzotriazolyl)-1-oxoethyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(2-furanylmethyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC(=O)[C@@]1(O)CCc2oc3cc(C)cc(O)c3c(=O)c12</smiles> <smiles>COC(=O)[C@@]1(O)CCc2oc3cc(C)cc(O)c3c(=O)c12</smiles> is Remisporin A. It has the role of metabolite . It is also related to or classified as chromones .


The molecule <smiles>CCCCCCCC[C@H](O)CCC(O)=O</smiles> <smiles>CCCCCCCC[C@H](O)CCC(O)=O</smiles> is an optically active form of 4-hydroxylauric acid having (S)-configuration. It is also related to or classified as 4-hydroxylauric acid  .


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion that is the conjugate base of 6-trans-leukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a hydroxy fatty acid anion and a leukotriene anion. It is a conjugate base of a 6-trans-leukotriene B4.


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)=C(O)C(OC)=C(OC)C2</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)=C(O)C(OC)=C(OC)C2</smiles> is 5,3',5'-Trihydroxy-3,6,7,4'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>Cc1cc(O)c2c(c1)oc1CCC(=O)c1c2=O</smiles> <smiles>Cc1cc(O)c2c(c1)oc1CCC(=O)c1c2=O</smiles> is Coniochaeton A. It has the role of metabolite . It is also related to or classified as chromones .


The molecule <smiles>CC1=C(C(NC(=O)N1CCCCCC(=O)O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OCC3=CC=CC=C3</smiles> <smiles>CC1=C(C(NC(=O)N1CCCCCC(=O)O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OCC3=CC=CC=C3</smiles> is 6-[4-methyl-6-(4-nitrophenyl)-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCCCCC(O)CCC(O)=O</smiles> <smiles>CCCCCCCCC(O)CCC(O)=O</smiles> is A hydroxy fatty acid comprising lauric acid carrying a hydroxy group at C-4. Its functional parent is dodecanoic acid .    It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy fatty acid , 4-hydroxy monocarboxylic acid , straight-chain fatty acid .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy amino acid that is derived from L-isoleucine. It is a N,N-dihydroxy-alpha-amino acid and a L-isoleucine derivative. It is a conjugate acid of a N,N-dihydroxy-L-isoleucinate.


The molecule <smiles>O1C(C2=CC(OC)=C(O)C(OC)=C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> <smiles>O1C(C2=CC(OC)=C(O)C(OC)=C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,4'-Trihydroxy-3,6,3',5'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=C(C=C2OC3=C([C@H](OC(C=C3Cl)=O)C(OC)=O)C(=O)C2=C1O)C</smiles> <smiles>C1=C(C=C2OC3=C([C@H](OC(C=C3Cl)=O)C(OC)=O)C(=O)C2=C1O)C</smiles> is an organic heterotricyclic compound that is 5-chloro-10-hydroxy-8-methyl-1H-oxepino[4,3-b]chromene-3,11-dione which is substituted at positions 1, 5, 8, and 10 by methoxycarbonyl, chlorine, methyl, and hydroxy groups, respectively (the 1S enantiomer). Found in Monilia fructicola and in the mycoherbicide Alternaria sonchi. It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as methyl ester  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterotricyclic compound , epsilon-lactone .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCCC=CCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCCC=CCC=CCC=CCC=CCC</smiles> is (3E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as trans-3-enoyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(C(C)(C)OC)(O)O)\\C)\\C)/C=C/CC(C)(C)OC</smiles> is a carotenoid ether that is spirilloxanthin carrying two hydroxy groups, both at position 2. It is a carotenoid ether, a carotenol and a ketone hydrate. It derives from a spirilloxanthin.


The molecule <smiles>O1C(C=2C=C(OC)C(OC)=C(O)C2)=C(OC)C(=O)C=3C1=CC(OC)=C(O)C3O</smiles> <smiles>O1C(C=2C=C(OC)C(OC)=C(O)C2)=C(OC)C(=O)C=3C1=CC(OC)=C(O)C3O</smiles> is Apuleitrin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>Cc1cc(O)c2c(c1)oc(C)cc2=O</smiles> <smiles>Cc1cc(O)c2c(c1)oc(C)cc2=O</smiles> is Altechromone A. It has the role of metabolite . It is also related to or classified as chromones .


The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)O)N</smiles> is a ribonucleoside 5'-monophosphate that is wyosine 5'-monophosphate substituted at position 7 by a 3-amino-3-carboxypropyl group. It derives from a guanosine. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A beta-D-Galp-(1->6)-D-Manp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-mannose . It is also related to or classified as beta-D-Galp-(1->6)-D-Manp  .


The molecule <smiles>C1=CC(=CC=C1COP(=O)(CCCCCC(=O)O)O)[N+](=O)[O-]</smiles> is a C-nitro compound that is 6-phosphonohexanoic acid in which the phosphono function is esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is a C-nitro compound, a phosphonic ester and a carboxylic acid.


The molecule <smiles>OC(C(O)CCCCCCCC)CCCCCCCCCC(O)=O</smiles> <smiles>OC(C(O)CCCCCCCC)CCCCCCCCCC(O)=O</smiles> is 11,12-dihydroxy arachidic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>OC1C=C(Cl)C(Cl)C=C1Cl</smiles> <smiles>OC1C=C(Cl)C(Cl)C=C1Cl</smiles> is 2,4,5-trichlorocyclohexa-2,5-dien-1-ol. It is also related to or classified as cyclohexadienol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>CCC(CO)\C=C\C=C\C=C\C(O)=C1/C(=O)NC(Cc2ccc(O)cc2)C1=O</smiles> <smiles>CCC(CO)\C=C\C=C\C=C\C(O)=C1/C(=O)NC(Cc2ccc(O)cc2)C1=O</smiles> is Torrubiellone D. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>C(Cc1ccccc1)c1ccccc1</smiles> <smiles>C(Cc1ccccc1)c1ccccc1</smiles> is A diphenylethane that is the 1,2-dihydro derivative of stilbene. It is also related to or classified as diphenylethane .


The molecule <smiles>C[C@H]1CCC/C=C/[C@H]2CC[C@@H]([C@@H](O2)CC(=O)O1)O</smiles> is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a bridged compound, a cyclic ether, a macrolide and a secondary alcohol.


The molecule <smiles>O.O.[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1</smiles> <smiles>O.O.[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1</smiles> is the dihydrate form of the calcium salt of fenoprofen. A non-steroidal anti-inflammatory drug, it is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC(O)=C(O)C(O)=C3)C(O)=CC(O)=C2OC</smiles> <smiles>O1C2=C(C(=O)C=C1C3=CC(O)=C(O)C(O)=C3)C(O)=CC(O)=C2OC</smiles> is 3',4',5'-Trihydroxywogonin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC(CO)\C=C\C=C\C=C\C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1</smiles> <smiles>CCC(CO)\C=C\C=C\C=C\C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1</smiles> is Torrubiellone C. It has the role of metabolite . It is also related to or classified as phenylpyridine .


The molecule <smiles>COC(=O)CCCC(=O)N1CCOCCN(CCOCC1)C(=O)CCCC(=O)OC</smiles> <smiles>COC(=O)CCCC(=O)N1CCOCCN(CCOCC1)C(=O)CCCC(=O)OC</smiles> is 5-[10-(5-methoxy-1,5-dioxopentyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-5-oxopentanoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C1CSCCS1</smiles> is a dithiane that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms.


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2O)C(=O)C=C1C3=CC(O)=C(O)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(O)C2O)C(=O)C=C1C3=CC(O)=C(O)C=C3</smiles> is 5,7,8,3',4'-Pentahydroxy-6-methoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC(CO)\C=C\C=C\C=C\C(=O)c1c(O)c(c[nH]c1=O)[C@@]1(O)CC[C@H](O)CC1</smiles> <smiles>CCC(CO)\C=C\C=C\C=C\C(=O)c1c(O)c(c[nH]c1=O)[C@@]1(O)CC[C@H](O)CC1</smiles> is Torrubiellone B, (cis)-. It has the role of metabolite . It is also related to or classified as aromatic ketone .


The molecule <smiles>CC1=CC(=C(C=C1)C2=N[C@@](C(=O)N2)(C)C(C)C)C(=O)O</smiles> is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has S configuration. It is an enantiomer of a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid.


The molecule <smiles>O[C@@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@](CC3)(C(=O)CC4)C)[H])(C1)[H])(CC[C@H](O)C2)C)[H]</smiles> <smiles>O[C@@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@](CC3)(C(=O)CC4)C)[H])(C1)[H])(CC[C@H](O)C2)C)[H]</smiles> is 3beta,6alpha-dihydroxy-5alpha-androst-9(11)-en-17-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CCOC1=CC2=CC(=C(N=C2C=C1)Cl)C3CC(=NN3C(=O)C4=CC=CS4)C5=CC=CC=C5</smiles> <smiles>CCOC1=CC2=CC(=C(N=C2C=C1)Cl)C3CC(=NN3C(=O)C4=CC=CS4)C5=CC=CC=C5</smiles> is [3-(2-chloro-6-ethoxy-3-quinolinyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>CCC(CO)\C=C\C=C\C=C\C(=O)c1c(O)c(cn(O)c1=O)[C@@]1(O)CC[C@H](O)CC1</smiles> <smiles>CCC(CO)\C=C\C=C\C=C\C(=O)c1c(O)c(cn(O)c1=O)[C@@]1(O)CC[C@H](O)CC1</smiles> is Torrubiellone A, (cis)-. It has the role of metabolite . It is also related to or classified as aromatic ketone .


The molecule <smiles>CC(C)C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CN=CC=C2</smiles> <smiles>CC(C)C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CN=CC=C2</smiles> is 1-[[oxo(3-pyridinyl)methyl]amino]-3-(4-propan-2-ylphenyl)thiourea. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O</smiles> is A steroid acid that consists of cholane having a carboxy group in place of the methyl group at position 24. It is also related to or classified as cholanic acids .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively.


The molecule <smiles>N([C@H](C(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2)CC=3N=CNC3)C(=O)[C@@H](N)CCCNC(=N)N</smiles> <smiles>N([C@H](C(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2)CC=3N=CNC3)C(=O)[C@@H](N)CCCNC(=N)N</smiles> is A tripeptide composed of L-arginine, L-histidine and L-tryptophan joined in sequence by peptide linkages. It is also related to or classified as tripeptide  .


The molecule <smiles>O[C@@H]1[C@@]2(C(C3C([C@@]4(C(CC3)=C(O)C(=O)CC4)C)CC2)CC1)C</smiles> <smiles>O[C@@H]1[C@@]2(C(C3C([C@@]4(C(CC3)=C(O)C(=O)CC4)C)CC2)CC1)C</smiles> is 7a-Hydroxytestosterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@]3([H])[C@]1(C)CCC[C@@]3(C)C(O)=O)C(O)C=C(C)C2O</smiles> <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@]3([H])[C@]1(C)CCC[C@@]3(C)C(O)=O)C(O)C=C(C)C2O</smiles> is Epoxypholamin E, (rel)-. It has the role of metabolite . It is also related to or classified as polyol .


The molecule <smiles>[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O</smiles> is A dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7. It has the role of human metabolite . It is a conjugate acid of isoursodeoxycholate . It is also related to or classified as dihydroxy-5beta-cholanic acid .


The molecule <smiles>COC1=CC(=CC(=C1[O-])OC)/C=C/C(=O)O</smiles> is a member of the class of cinnamates that is the conjugate base of trans-sinapic acid. It has a role as a plant metabolite. It is a conjugate base of a trans-sinapic acid.


The molecule <smiles>CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1</smiles> <smiles>CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1</smiles> is A carbamate ester that is the O-ethyl carbamate of 2-(4-phenoxyphenoxy)ethylamine. It has the role of insecticide . It has the role of juvenile hormone mimic . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is 4-phenoxyphenol . It is also related to or classified as carbamate ester , aromatic ether .


The molecule <smiles>OC1C[C@]2([C@]3([C@@]([C@@]4(C(=CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]</smiles> <smiles>OC1C[C@]2([C@]3([C@@]([C@@]4(C(=CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]</smiles> is 3a,16-Dihydroxyandrostenone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@@]3([H])C(C)(C)CCC[C@]13C)[C@@H](O)[C@@H](O)C(=C)[C@H]2O</smiles> <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@@]3([H])C(C)(C)CCC[C@]13C)[C@@H](O)[C@@H](O)C(=C)[C@H]2O</smiles> is Epoxypholamin D, (rel)-. It has the role of metabolite . It is also related to or classified as cyclitol  .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O</smiles> is A N-acylglycinate that is the conjugate base of glycochenodeoxycholic acid. It has the role of human metabolite .  It is also related to or classified as N-acylglycinate  . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3'-phosphate).


The molecule <smiles>O1C(C2=CC=3OCOC3C=C2)=CC(=O)C4=C1C=C(OC)C=C4OC</smiles> <smiles>O1C(C2=CC=3OCOC3C=C2)=CC(=O)C4=C1C=C(OC)C=C4OC</smiles> is 5,7-Dimethoxy-3',4'-methylenedioxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>Oc1cc(O)c(c(O)c1)C(=O)c1ccccc1</smiles> <smiles>Oc1cc(O)c(c(O)c1)C(=O)c1ccccc1</smiles> is A benzenetriol that is benzophenone in which one of the phenyl groups is substituted at by hydroxy groups at positions 2, 4, and 6. It is a conjugate acid of 2,4,6-trihydroxybenzophenone(1-) . It is also related to or classified as benzenetriol , hydroxybenzophenone .


The molecule <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@]3([H])[C@]1(C)CCC[C@@]3(C)C(O)=O)[C@@H](O)[C@@H](O)C(=C)[C@H]2O</smiles> <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@]3([H])[C@]1(C)CCC[C@@]3(C)C(O)=O)[C@@H](O)[C@@H](O)C(=C)[C@H]2O</smiles> is Epoxypholamin C, (rel)-. It has the role of metabolite . It is also related to or classified as cyclitol  .


The molecule <smiles>CO\C=C/[C@H](N)C(O)=O</smiles> <smiles>CO\C=C/[C@H](N)C(O)=O</smiles> is L-2-amino-4-methoxy-cis-but-3-enoic acid. Its functional parent is L-alpha-aminobutyric acid . It is also related to or classified as dehydroamino acid .


The molecule <smiles>C([C@@H](C(=O)NCC(=O)[O-])[NH3+])S</smiles> is the zwitterion of L-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a tautomer of a L-cysteinylglycine.


The molecule <smiles>CC(=O)OC1=C(C=C(C=C1)C=O)OC</smiles> is a phenyl acetate obtained by the formal condensation of phenolic group of vanillin with acetic acid. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenyl acetates. It derives from a vanillin.


The molecule <smiles>O1C=2C(=C(OC)C=3OCOC3C2)C(=O)C(OC)=C1C4=CC=CC=C4</smiles> <smiles>O1C=2C(=C(OC)C=3OCOC3C2)C(=O)C(OC)=C1C4=CC=CC=C4</smiles> is 3,5-Dimethoxy-6,7-methylenedioxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@@]3([H])[C@](C)(CO)CCC[C@]13C)[C@H](O)C=C(C)C2=O</smiles> <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@@]3([H])[C@](C)(CO)CCC[C@]13C)[C@H](O)C=C(C)C2=O</smiles> is Epoxypholamin B. It has the role of metabolite . It is also related to or classified as enol ether  . It is also related to or classified as enone  .


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


The molecule <smiles>O1C(C2=C(OC)C=3OCOC3C=C2)=CC(=O)C4=C1C=C(OC)C=C4</smiles> <smiles>O1C(C2=C(OC)C=3OCOC3C=C2)=CC(=O)C4=C1C=C(OC)C=C4</smiles> is Millettocalyxin A. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@@]3([H])[C@](C)(CO)CCC[C@]13C)[C@H](O)C=C(CO)C2=O</smiles> <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@@]3([H])[C@](C)(CO)CCC[C@]13C)[C@H](O)C=C(CO)C2=O</smiles> is Epoxypholamin A. It has the role of metabolite . It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>CC(C)OC(=O)CSC1=NN=C2N1C(CC3=CC=CC=C32)(C)C</smiles> <smiles>CC(C)OC(=O)CSC1=NN=C2N1C(CC3=CC=CC=C32)(C)C</smiles> is 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)thio]acetic acid propan-2-yl ester. It is also related to or classified as isopropyl ester  . It is also related to or classified as triazolopyridine .


The molecule <smiles>CC(=CCC(=O)O)C</smiles> is a methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4. It has a role as a bacterial metabolite. It is a methyl-branched fatty acid, a volatile organic compound, a monounsaturated fatty acid and a short-chain fatty acid.


The molecule <smiles>COC1=C(OC)C=C2C(=O)C=C(OC2=C1)C1=CC2=C(OCO2)C=C1</smiles> <smiles>COC1=C(OC)C=C2C(=O)C=C(OC2=C1)C1=CC2=C(OCO2)C=C1</smiles> is A member of the class of chromones that is chromone substituted by a 2H-1,3-benzodioxol-5-yl group at position 2 and methoxy groups at positions 6 and 7. It has the role of plant metabolite .    It is also related to or classified as benzodioxole  . It is also related to or classified as chromones , dimethoxyflavone , aromatic ether .


The molecule <smiles>CSCC[C@@H]1C(=O)NC(=O)N1</smiles> is a D-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. It derives from a D-methionine. It is an enantiomer of a (S)-5-[2-(methylthio)ethyl]hydantoin.


The molecule <smiles>C\C(CC[C@@H](O)C(C)(C)O)=C/CC[C@@](C)(Cl)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O</smiles> <smiles>C\C(CC[C@@H](O)C(C)(C)O)=C/CC[C@@](C)(Cl)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O</smiles> is Nitropyrrolin E. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC1=CC(=NO1)NC(=O)CCC(=O)N(C2=CC=CC=C2)C3(CCCC3)C(=O)NC4CCCCC4</smiles> <smiles>CC1=CC(=NO1)NC(=O)CCC(=O)N(C2=CC=CC=C2)C3(CCCC3)C(=O)NC4CCCCC4</smiles> is N'-[1-[(cyclohexylamino)-oxomethyl]cyclopentyl]-N-(5-methyl-3-isoxazolyl)-N'-phenylbutanediamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O</smiles> is A cholanic acid having 5alpha-configuration. It is also related to or classified as cholanic acid  . It is also related to or classified as 5alpha-cholanic acids .


The molecule <smiles>CC(C)C12CC1C(C)C(=O)C2</smiles> <smiles>CC(C)C12CC1C(C)C(=O)C2</smiles> is A thujane monoterpenoid that is thujane substituted by an oxo group at position 3. It has the role of plant metabolite . It is also related to or classified as cyclic terpene ketone , thujane monoterpenoid .


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2([C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)OC(=O)C=C(C)C)O)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, an acetate ester, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.


The molecule <smiles>O1C(C2=CC=3OCOC3C=C2)=CC(=O)C4=C1C(OC)=C(OC)C=C4</smiles> <smiles>O1C(C2=CC=3OCOC3C=C2)=CC(=O)C4=C1C(OC)=C(OC)C=C4</smiles> is 7,8-Dimethoxy-3',4'-methylenedioxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)=CCC\C(C)=C\C\C=C(/C)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\C\C=C(/C)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O</smiles> is Nitropyrrolin D. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC1CCC(C(C1)O)C(C)C</smiles> is any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. It has a role as a volatile oil component. It is a p-menthane monoterpenoid and a secondary alcohol.


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCCC=CCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCCC=CCC=CCC=CCC=CCC</smiles> is (2E,4E,8Z,11Z,14Z,17Z)-icosahexaenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as trans,trans-2,4-dienoyl-CoA(4-)  .


The molecule <smiles>CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F</smiles> is a member of benzimidazoles, a member of pyridines and a sulfoxide. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug.


The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=CC(C(C)(C)C=C)=C(O)C(O)=C3OC</smiles> <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=CC(C(C)(C)C=C)=C(O)C(O)=C3OC</smiles> is alpha,alpha-dimethylallylcyclolobin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC[C@@](C)(Cl)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC[C@@](C)(Cl)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O</smiles> is Nitropyrrolin C. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).


The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetyloxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent, a plant metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is a gamma-lactone, a cyclic ketone, an acetate ester, an organic heterotricyclic compound and a sesquiterpene lactone.


The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC(O)=C(O)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC(O)=C(O)C=C3</smiles> is 6-Methoxyeriodictyol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC[C@@]1(C)O[C@@H]1Cc1c[nH]c(c1)[N+]([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC[C@@]1(C)O[C@@H]1Cc1c[nH]c(c1)[N+]([O-])=O</smiles> is Nitropyrrolin B. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>OC[C@@H]1CC(=O)C(O)=CO1</smiles> <smiles>OC[C@@H]1CC(=O)C(O)=CO1</smiles> is A 4-pyranone with a 2,3-double bond carrying a hydroxy group at position 3 and a hydroxymethyl group at position 6. It is a conjugate acid of ascopyrone P(1-) . It is also related to or classified as anhydrohexose  . It is also related to or classified as deoxyketohexose  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl and (11Z)-eicosenoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 36:1. It derives from a hexadecanoic acid and an (11Z)-icos-11-enoic acid.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is an organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid. It has the role of human metabolite . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\CCC(=O)[O-]</smiles> is an oxodocosahexaenoate that is the conjugate base of (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid.


The molecule <smiles>Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A trinitrotoluene having the nitro groups at positions 2, 4 and 6. It has the role of explosive . Its functional parent is 1,3,5-trinitrobenzene . It is also related to or classified as trinitrotoluene .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-methylene]triphosphate. It is also related to or classified as organophosphate oxoanion , organophosphonate oxoanion .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC[C@](C)(O)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC[C@](C)(O)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O</smiles> is Nitropyrrolin A. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)NC(=O)C)NC(=O)C)O</smiles> is a linear amino tetrasaccharide consisting of two N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosamine disaccharide units linked (1->3). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside triphosphate analogue that is guanosine substituted at position 5' by a (beta,gamma-methylene)triphosphate group. It is a conjugate acid of guanosine 5'-[beta,gamma-methylene]triphosphate(4-) . It is also related to or classified as nucleoside triphosphate analogue .


The molecule <smiles>C1CC2C3=C(C(=C(C=C3OC2(C(=O)NC1)N4CCOCC4)Br)O)Br</smiles> <smiles>C1CC2C3=C(C(=C(C=C3OC2(C(=O)NC1)N4CCOCC4)Br)O)Br</smiles> is 6,8-dibromo-7-hydroxy-10a-(4-morpholinyl)-3,4,5,5a-tetrahydro-2H-benzofuro[2,3-c]azepin-1-one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)(O)C(O)CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)(O)C(O)CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A  tetracyclic triterpenoid that is dammar-20-ene substituted by hydroxy groups at positions 24 and 25 and an oxo group at position 3. It has been isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CCOC(=O)C(=NNC1=C(C=CC(=C1)Cl)OC)C#N</smiles> <smiles>CCOC(=O)C(=NNC1=C(C=CC(=C1)Cl)OC)C#N</smiles> is 2-[(5-chloro-2-methoxyphenyl)hydrazinylidene]-2-cyanoacetic acid ethyl ester. It is also related to or classified as substituted aniline , methoxybenzenes .


The molecule <smiles>CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C2=CC=C(O2)Br</smiles> <smiles>CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C2=CC=C(O2)Br</smiles> is 5-bromo-2-furancarboxylic acid [2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O</smiles> <smiles>[H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O</smiles> is A monovalent inorganic anion that consists of dimolybdic acid where one of the two OH groups has been deprotonated. It is a conjugate acid of dimolybdate(2-) . It is also related to or classified as molybdenum oxoanion , monovalent inorganic anion .


The molecule <smiles>CSC(=O)[C@@H](COP(=O)(O)O)O</smiles> is the methyl thiolester of 3-phospho-1-thio-D-glyceric acid. It is a carbohydrate acid ester, an aldonate ester phosphate and a thioester. It is a conjugate acid of a S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-).


The molecule <smiles>OC(=O)COc1cc(Cl)c(Cl)cc1Cl</smiles> <smiles>OC(=O)COc1cc(Cl)c(Cl)cc1Cl</smiles> is A chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2, 4 and 5 are substituted by chlorines. It has the role of defoliant . It has the role of synthetic auxin . It has the role of phenoxy herbicide . It is a conjugate acid of (2,4,5-trichlorophenoxy)acetate .  It is also related to or classified as trichlorobenzene  . It is also related to or classified as chlorophenoxyacetic acid .


The molecule <smiles>N1=C2C(=CC3=C1C=4C(C=C3)=CC=CC4)C=CC=5C2=CC=CC5</smiles> <smiles>N1=C2C(=CC3=C1C=4C(C=C3)=CC=CC4)C=CC=5C2=CC=CC5</smiles> is Dibenz[c,h]acridine. It is also related to or classified as organonitrogen heterocyclic compound , polycyclic heteroarene .


The molecule <smiles>CC(=C)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(=C)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid that is dammer-25-ene substituted by hydroxy groups at positions 20 and 24 and an oxo group at position 3 (the 24S-stereoisomer). It has been isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>[H]C(=O)c1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> <smiles>[H]C(=O)c1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> is A doubly-charged cyclic tetrapyrrole anion obtained by deprotonation of the two pyrrole NH groups of cytoporphyrin. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>CCCCCC(/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is an HPODE (hydroperoxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroperoxy group is at position 13. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 13-HPODE(1-).


The molecule <smiles>OC(CCCCCCCCCCCC)CCC(O)=O</smiles> <smiles>OC(CCCCCCCCCCCC)CCC(O)=O</smiles> is 4-hydroxy palmitic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O)C1(C)C</smiles> <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O)C1(C)C</smiles> is A tetracyclic triterpenoid isolated from Aglaia abbreviata. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as tetracyclic triterpenoid , oxolanes .


The molecule <smiles>OC[C@H]1OCC(=O)C([O-])=C1</smiles> <smiles>OC[C@H]1OCC(=O)C([O-])=C1</smiles> is conjugate base of ascopyrone M. It is also related to or classified as organic anion .


The molecule <smiles>CCCCC[C@H]1C[C@@H]2CCC[C@H](O2)C[C@H](C[C@@H]3C[C@H](C[C@@H](O3)CC(=O)O1)OC(=O)/C=C\\CCC4=COC(=N4)/C=C\\CNC(=O)OC)OC</smiles> is a synthetic macrolide that is an analogue of the marine metabolite leucascandrolide A that exhibits comparable antiproliferative properties. It has a role as an antifungal agent. It is a member of 1,3-oxazoles, a carbamate ester, an enoate ester, a macrolide, an organic heterotricyclic compound, a polycyclic ether and a semisynthetic derivative.


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CC=CCC=CCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CC=CCC=CCC=CCC=CCC=CCC</smiles> is (3E,5Z,8Z,11Z,14Z,17Z)-icosahexaenoyl-CoA(4-). Its functional parent is (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as (3E,5Z)-dienoyl-CoA(4-)  .


The molecule <smiles>[Fe+3]</smiles> is an iron cation and a monoatomic trication. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor.


The molecule <smiles>OC(CCCCCCCCCC(O)=O)CCCCC</smiles> <smiles>OC(CCCCCCCCCC(O)=O)CCCCC</smiles> is 11-hydroxy palmitic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C12=CC=CC=C1NC(=C2)C(=O)N[C@@H](CC3CCCCC3)C(N[C@H](C(=O)[H])C[C@H]4C(NCC4)=O)=O</smiles> <smiles>C12=CC=CC=C1NC(=C2)C(=O)N[C@@H](CC3CCCCC3)C(N[C@H](C(=O)[H])C[C@H]4C(NCC4)=O)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-cyclohexyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.53 muM). It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as aldehyde  . It is also related to or classified as oligopeptide  .  It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as indolecarboxamide .


The molecule <smiles>CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid isolated from Aglaia abbreviata. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as tetracyclic triterpenoid , oxolanes .


The molecule <smiles>[H]\C(C)=C\C([O-])=O</smiles> <smiles>[H]\C(C)=C\C([O-])=O</smiles> is A but-2-enoate having a cis- double bond at C-2. It is also related to or classified as but-2-enoate  .  It is also related to or classified as short-chain fatty acid anion  . It is also related to or classified as unsaturated fatty acid anion .


The molecule <smiles>[H]O[Mo](=O)(=O)O[Mo](=O)(=O)O[H]</smiles> <smiles>[H]O[Mo](=O)(=O)O[Mo](=O)(=O)O[H]</smiles> is dimolybdic acid. It is a conjugate acid of hydrogen dimolybdate . It is also related to or classified as molybdenum oxoacid .


The molecule <smiles>C1=NNN=N1</smiles> is a tetrazole tautomer where the proton is located on the 1st position. It is a tetrazole and a one-carbon compound. It is a tautomer of a 2H-tetrazole and a 5H-tetrazole.


The molecule <smiles>O1[C@@]2([C@]3([C@@]4(NC(=N[C@H]3O)N)C(O)[C@](O[C@]1(O)[C@H]4O)([C@]2(O)C)[H])[H])[H]</smiles> <smiles>O1[C@@]2([C@]3([C@@]4(NC(=N[C@H]3O)N)C(O)[C@](O[C@]1(O)[C@H]4O)([C@]2(O)C)[H])[H])[H]</smiles> is 11-Deoxytetrodotoxin. It is also related to or classified as organic heteromonocyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>CC1=C(SC2=NC=NC(=C12)NCC3COC4=CC=CC=C4O3)C</smiles> <smiles>CC1=C(SC2=NC=NC(=C12)NCC3COC4=CC=CC=C4O3)C</smiles> is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5,6-dimethyl-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as benzodioxine .


The molecule <smiles>CC(C)(O)[C@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)(O)[C@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid isolated from Aglaia abbreviata. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as tetracyclic triterpenoid , oxolanes , cyclic terpene ketone .


The molecule <smiles>CCCCCC(OO)=CC\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCCC(OO)=CC\C=C/CCCCCCCC(O)=O</smiles> is 13-hydroperoxylinoleic acid. Its functional parent is linoleic acid . It is also related to or classified as hydroperoxy polyunsaturated fatty acid  .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9Z)-hexadecenoyl (palmitoleoyl). It derives from a palmitoleic acid. It is a tautomer of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>O1C(O)C=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1=O</smiles> <smiles>O1C(O)C=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1=O</smiles> is 3-Hydroxy-4-(4-hydroxyphenyl)-1H,3H-naphtho[1,8-cd]pyran-1-one. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@]2(C)CCC(=O)O2)C1(C)C</smiles> <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@]2(C)CCC(=O)O2)C1(C)C</smiles> is A tetracyclic triterpenoid isolated from Aglaia abbreviata. It has the role of plant metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>OC[C@@H]1CC(=O)C([O-])=CO1</smiles> <smiles>OC[C@@H]1CC(=O)C([O-])=CO1</smiles> is conjugate base of ascopyrone P. It is also related to or classified as organic anion .


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])(C)C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A12. It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A12.


The molecule <smiles>O(C(=O)CCCCCCCCCCCCC(CC)C)C</smiles> <smiles>O(C(=O)CCCCCCCCCCCCC(CC)C)C</smiles> is Methyl 14-methyl-8-hexadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C[C@]1(CCC(=O)O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>C[C@]1(CCC(=O)O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid isolated from the stems of  Aglaia abbreviata. It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It derives from a beta-D-Manp-(1->2)-beta-D-Manp and an alpha-D-Manp-(1->3)-beta-D-Manp.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA.


The molecule <smiles>OC(=O)C(CCCCCCCCCCCCCCC)C</smiles> <smiles>OC(=O)C(CCCCCCCCCCCCCCC)C</smiles> is lambda isostearic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)NC(=O)C)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)NC(=O)C)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O</smiles> is A branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. It is also related to or classified as amino sugar , amino hexasaccharide .


The molecule <smiles>C[C@]1(CCC(=O)O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>C[C@]1(CCC(=O)O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite .   It is also related to or classified as gamma-lactone  . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>C(C(COP(=O)(O)O)O)O</smiles> is a glycerol monophosphate having the phosphate group located at position 1. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of a glycerol 1-phosphate(2-).


The molecule <smiles>CC[C@@]1(C[C@@H]2C[C@@](C3=C(CC[NH+](C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CC[NH+]9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.[O-]S(=O)(=O)[O-]</smiles> is an organic sulfate salt containing equimolar amounts of vincristine(2+) and sulfate. Used for the treatment of a variety of cancers. It has a role as an antineoplastic agent. It contains a vincristine(2+).


The molecule <smiles>O(C(=O)CCCCCC\C=C\CCCCC(CC)C)C</smiles> <smiles>O(C(=O)CCCCCC\C=C\CCCCC(CC)C)C</smiles> is formyl 14-methyl-8E-hexadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@](C)(O)C\C=C\C(C)(C)OO)C1(C)C</smiles> <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@](C)(O)C\C=C\C(C)(C)OO)C1(C)C</smiles> is A tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as peroxol  . It is also related to or classified as acetate ester  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3</smiles> is a butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It is a sulfone and a butenolide.


The molecule <smiles>[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1</smiles> <smiles>[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1</smiles> is the anhydrous form of the calcium salt of fenprofen. The dihydrate form is used as a non-steroidal anti-inflammatory drug for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It is also related to or classified as calcium salt .


The molecule <smiles>O(C(=O)CCCCCC/C=C\CCCCC(CC)C)C</smiles> <smiles>O(C(=O)CCCCCC/C=C\CCCCC(CC)C)C</smiles> is formyl 14-methyl-8Z-hexadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(C)(O)\C=C\CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)(O)\C=C\CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(C)O</smiles> <smiles>CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(C)O</smiles> is A dicarboxylic acid that is protoporphyrin in which the vinyl groups at positions 7 and 12 are replaced by 1-hydroxyethyl groups. It has the role of photosensitizing agent . Its functional parent is protoporphyrin . It is also related to or classified as protoporphyrins , dicarboxylic acid .


The molecule <smiles>[H]O[W]([O-])(=O)=O</smiles> <smiles>[H]O[W]([O-])(=O)=O</smiles> is A monovalent inorganic anion that consists of tungstic acid where one of the two OH groups has been deprotonated. It is a conjugate acid of tungstate . It is also related to or classified as tungsten oxoanion , monovalent inorganic anion .


The molecule <smiles>CC/C=C\\CCOC(=O)OC</smiles> is a carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a (Z)-hex-3-en-1-yl group. It has a floral scent and is used in the production of fruit or vegetable-like flavour additives. It has a role as a flavouring agent. It is a carbonate ester and an olefinic compound. It derives from a (Z)-hex-3-en-1-ol.


The molecule <smiles>O(C(=O)CCCCCCC)C1=CC=C(C=C1)C</smiles> <smiles>O(C(=O)CCCCCCC)C1=CC=C(C=C1)C</smiles> is 4-Methylphenyl octanoate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C)[C@]1(C)CC=CC(C)(C)O1</smiles> <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C)[C@]1(C)CC=CC(C)(C)O1</smiles> is A tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite . It is also related to or classified as pyrans , tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>[H]O[W](=O)(=O)O[H]</smiles> <smiles>[H]O[W](=O)(=O)O[H]</smiles> is tungstic acid. It is a conjugate acid of hydrogentungstate . It is also related to or classified as tungsten coordination entity .


The molecule <smiles>[O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O</smiles> <smiles>[O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O</smiles> is A divalent inorganic anion obtained by removal of both protons from dimolybdic acid. It is also related to or classified as molybdenum oxoanion , divalent inorganic anion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is the (Z)-stereoisomer of cholesteryl octadec-9-enoate. It has a role as a mouse metabolite. It derives from an oleic acid.


The molecule <smiles>O=C(CCCCCCCCC(O)=O)CCCCCC</smiles> <smiles>O=C(CCCCCCCCC(O)=O)CCCCCC</smiles> is 10-keto palmitic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CC(=O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(=O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tetracyclic triterpenoid , methyl ketone .


The molecule <smiles>CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O</smiles> is (3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is a member of pyridines, a dihydroxy monocarboxylic acid and a statin (synthetic). It is a conjugate acid of a cerivastatin(1-).


The molecule <smiles>CC1=CC(=NC(=N1)N(CC(=O)N2CCC(CC2)C(=O)N)C#N)C</smiles> <smiles>CC1=CC(=NC(=N1)N(CC(=O)N2CCC(CC2)C(=O)N)C#N)C</smiles> is 1-[2-[cyano-(4,6-dimethyl-2-pyrimidinyl)amino]-1-oxoethyl]-4-piperidinecarboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H]\C(C)=C\C(O)=O</smiles> <smiles>[H]\C(C)=C\C(O)=O</smiles> is A but-2-enoic acid having a cis- double bond at C-2. It is a conjugate acid of isocrotonate . It is also related to or classified as 2-butenoic acid  .


The molecule <smiles>C[C@@H]1CC[C@@H]([C@@]2([C@@H]1[C@H]3[C@H](C3(C)C)CC2)C)O</smiles> is a carbotricyclic compound that consists of decahydro-1H-1H-cyclopropa[a]naphthalene bearing four methyl substituents at position 1, 1, 3a and 7 as well as a hydroxy substituent at position 4 (the (1aR,3aS,4S,7R,7aS,7bR)-diastereomer). It is a sesquiterpenoid, a carbotricyclic compound and a secondary alcohol.


The molecule <smiles>O(C(=O)CCCCC\C=C\CCCCCCCC)C</smiles> <smiles>O(C(=O)CCCCC\C=C\CCCCCCCC)C</smiles> is formyl 7E-hexadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@]2(C)OC(=O)C=C2)C1(C)C</smiles> <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@]2(C)OC(=O)C=C2)C1(C)C</smiles> is A  tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  . It is also related to or classified as butenolide  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>CC1CCN(CC1)C2=C3C(=CSC3=NC(=N2)C4=CN=CC=C4)C5=CC=CC=C5</smiles> <smiles>CC1CCN(CC1)C2=C3C(=CSC3=NC(=N2)C4=CN=CC=C4)C5=CC=CC=C5</smiles> is 4-(4-methyl-1-piperidinyl)-5-phenyl-2-(3-pyridinyl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>[H]C12CCC3CCCCC3(C)C2([H])CCC4(C(=CC(O)(OS(=O)(=O)O)OS(=O)(=O)O)CCC14[H])C</smiles> <smiles>[H]C12CCC3CCCCC3(C)C2([H])CCC4(C(=CC(O)(OS(=O)(=O)O)OS(=O)(=O)O)CCC14[H])C</smiles> is A pregnenetriol that is sulphated at 2 of the 3 hydroxy positions at position 22. It is also related to or classified as steroid sulfate .


The molecule <smiles>C1C(O1)COC2=CC3=C(C=C2)C(=C4C=CC(=O)C=C4O3)C5=CC=CC=C5C(=O)OCC6CO6</smiles> is an epoxide fluorescent probe for use in in vivo visualization of hydrogen sulfide. The probe employs a fluorescein as a fluorophore, and is equipped with an operating epoxide unit. FEPO functions via epoxide ring opening via nucleophilic attack by H2S. It has a role as a fluorescent probe. It is an epoxide, a benzoate ester, an aromatic ether and a xanthene dye. It derives from a fluorescein.


The molecule <smiles>O(C(=O)CCCCCC/C=C\CCCCCCC)C</smiles> <smiles>O(C(=O)CCCCCC/C=C\CCCCCCC)C</smiles> is formyl 8Z-hexadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C[C@@]1(OC(=O)C=C1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>C[C@@]1(OC(=O)C=C1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A  tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite .   It is also related to or classified as butenolide  . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CCN1C2=CC=CC=C2C3(C1=O)C(C(=O)C(=O)N3CCCN4CCOCC4)C(=O)C5=CC6=CC=CC=C6O5</smiles> <smiles>CCN1C2=CC=CC=C2C3(C1=O)C(C(=O)C(=O)N3CCCN4CCOCC4)C(=O)C5=CC6=CC=CC=C6O5</smiles> is 4'-(1-benzofuran-2-carbonyl)-1-ethyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione. 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]([C@@H](CC(=O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion and conjugate base of 2-dehydro-3-deoxy-D-fuconic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-fuconic acid.


The molecule <smiles>COc1cc(Cl)c(OC)cc1Cl</smiles> <smiles>COc1cc(Cl)c(OC)cc1Cl</smiles> is A dimethoxybenzene that is p-dimethoxybenzene which is substituted by chlorines at positions 2 and 5. A fungicide formerly used as a seed treatment, it is not approved for use in the European Union. It has the role of antifungal agrochemical . It is also related to or classified as dichlorobenzene  . It is also related to or classified as dimethoxybenzene , aromatic fungicide .


The molecule <smiles>COC1=CC(=CC2=C1C(=O)C(O2)(CC3=CC=C(C=C3)O)O)O</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran-3(2H)-one, substituted by hydroxy groups at positions 2 and 6, a 4-hydroxybenzyl group at position 2 and a methoxy group at position 4. Isolated from the heartwood of Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has a role as a metabolite, a hypoglycemic agent and an antilipemic drug. It is a polyphenol, an aromatic ether and a member of 1-benzofurans.


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC=3C4=C(C=CC=C4)N(C3)CC=C(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC=3C4=C(C=CC=C4)N(C3)CC=C(C)C)CCC2</smiles> is N-prenyl-cyclo-L-tryptophyl-L-proline. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H]C(=CC(=O)C(O)=O)c1ccc(CO)cc1O</smiles> <smiles>[H]C(=CC(=O)C(O)=O)c1ccc(CO)cc1O</smiles> is A 2-oxo monocarboxylic acid that results from the formal aldol condensation of the methyl group of pyruvic acid with the aldehyde group of 2-hydroxy-4-(hydroxymethyl)benzaldehyde. Its functional parent is pyruvic acid . It is also related to or classified as phenols  . It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>COc1cc(ccc1O)[C@H]1CC(=O)Oc2cc(O)c3C[C@H](O)[C@H](Oc3c12)c1cc(O)c(OC)c(O)c1</smiles> <smiles>COc1cc(ccc1O)[C@H]1CC(=O)Oc2cc(O)c3C[C@H](O)[C@H](Oc3c12)c1cc(O)c(OC)c(O)c1</smiles> is 4',3''-di-O-methylapocynin-B. It has the role of metabolite . It is also related to or classified as catechin  .


The molecule <smiles>C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O</smiles> is a flavone C-glycoside that is 7,4'-dihydroxyflavone substituted by a 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a dihydroxyflavone and a flavone C-glycoside.


The molecule <smiles>[H][C@@]12C[C@@]34CC(=C)[C@H]5CC3C3N1C[C@]1(C)CCC[C@@]3([C@]4([H])C5)[C@]21[H]</smiles> <smiles>[H][C@@]12C[C@@]34CC(=C)[C@H]5CC3C3N1C[C@]1(C)CCC[C@@]3([C@]4([H])C5)[C@]21[H]</smiles> is hetisan. It is also related to or classified as diterpene alkaloid , terpene alkaloid fundamental parent .


The molecule <smiles>C1C(C1N)C2=CC=CC=C2</smiles> is a member of the class of cyclopropanes carrying amino and phenyl substituents at positions 1 and 2 respectively. It is a member of cyclopropanes, a primary amine and a member of benzenes.


The molecule <smiles>[H]C(C([H])=C1C(=O)Cc2ccccc12)=C(O)C(O)=O</smiles> <smiles>[H]C(C([H])=C1C(=O)Cc2ccccc12)=C(O)C(O)=O</smiles> is 2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid. Its functional parent is 2-butenoic acid . It is also related to or classified as 2-hydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>COc1cc(ccc1O)[C@H]1CC(=O)Oc2c3C[C@H](O)[C@H](Oc3cc(O)c12)c1cc(O)c(OC)c(O)c1</smiles> <smiles>COc1cc(ccc1O)[C@H]1CC(=O)Oc2c3C[C@H](O)[C@H](Oc3cc(O)c12)c1cc(O)c(OC)c(O)c1</smiles> is 4',3''-di-O-methylapocynin-D. It has the role of metabolite . It is also related to or classified as catechin  .


The molecule <smiles>[H][C@@]12CC=C3CCN[C@@]3([H])[C@]1([H])c1ccccc1CO2</smiles> <smiles>[H][C@@]12CC=C3CCN[C@@]3([H])[C@]1([H])c1ccccc1CO2</smiles> is lycorenan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is triacontanoic acid having five double bonds located at positions 12, 15, 18, 21 and 24 (the 12Z,15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and a triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate.


The molecule <smiles>[H]C(C([H])=C1Cc2ccccc2C1=O)=C(O)C(O)=O</smiles> <smiles>[H]C(C([H])=C1Cc2ccccc2C1=O)=C(O)C(O)=O</smiles> is 2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid. Its functional parent is 2-butenoic acid . It is also related to or classified as 2-hydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>COc1cc(\C=C\C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(OC)c(O)c2)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(OC)c(O)c2)ccc1O</smiles> is 4'-O-methylepigallocatechin-3-O-ferulate. It has the role of metabolite . It is also related to or classified as catechin  .


The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is nonacosan-1-ol substituted by a methyl group at position 28. It derives from a hydride of a nonacosane.


The molecule <smiles>C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O</smiles> is a benzylisoquinoline alkaloid that is obtained by selective dehydrogenation at the 1,2-position of reticuline. It is a benzylisoquinoline alkaloid and an organic cation. It derives from a reticuline.


The molecule <smiles>Cc1cccc(\C=C\C(=O)C(O)=O)c1O</smiles> <smiles>Cc1cccc(\C=C\C(=O)C(O)=O)c1O</smiles> is an 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CC(C)(C)N(CC1=CC=CC=C1)C(=O)COC(=O)CCC2=CNC3=CC=CC=C32</smiles> <smiles>CC(C)(C)N(CC1=CC=CC=C1)C(=O)COC(=O)CCC2=CNC3=CC=CC=C32</smiles> is 3-(1H-indol-3-yl)propanoic acid [2-[tert-butyl-(phenylmethyl)amino]-2-oxoethyl] ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>COc1cc(\C=C\C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)ccc1O</smiles> is Epigallocatechin-3-O-ferulate. It has the role of metabolite . It is also related to or classified as catechin  .


The molecule <smiles>C[C@@H]1CCN2[C@@]13C[C@H]4[C@@](C2)(C[C@]5(C4(C)C)CC(=O)N(C5=O)C)N(C3=O)C</smiles> is an alkaloid isolated from Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is an alkaloid, an azaspiro compound and a dicarboximide.


The molecule <smiles>OC(=O)C(=O)\C=C\c1cccc(C(O)=O)c1O</smiles> <smiles>OC(=O)C(=O)\C=C\c1cccc(C(O)=O)c1O</smiles> is an oxo dicarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-carboxybenzylidene group at the 3-position. Its functional parent is pyruvic acid . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>CN1C2C(NC1=O)N(CCN2S(=O)(=O)C)S(=O)(=O)C</smiles> <smiles>CN1C2C(NC1=O)N(CCN2S(=O)(=O)C)S(=O)(=O)C</smiles> is 3-methyl-4,7-bis(methylsulfonyl)-3a,5,6,7a-tetrahydro-1H-imidazo[4,5-b]pyrazin-2-one. It is also related to or classified as sulfonamide  . It is also related to or classified as imidazopyrazine  . It is also related to or classified as ureas .


The molecule <smiles>COc1ccc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>COc1ccc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> is 4'-O-methylepicatechin-3-O-gallate. It has the role of metabolite . It is also related to or classified as catechin  .


The molecule <smiles>C1=CC(=CC=C1CO)O</smiles> is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung. It has a role as a plant metabolite. It is a member of phenols and a member of benzyl alcohols.


The molecule <smiles>[H][C@@]12CCC[C@]([H])(C[C@@H](O)CCc3ccc(OC)c(c3)-c3cc(CC[C@H](O)C1)ccc3O)N2</smiles> <smiles>[H][C@@]12CCC[C@]([H])(C[C@@H](O)CCc3ccc(OC)c(c3)-c3cc(CC[C@H](O)C1)ccc3O)N2</smiles> is lythranidine. It is also related to or classified as piperidine alkaloid , piperidine alkaloid fundamental parent .


The molecule <smiles>C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is an N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosives. It has a role as an explosive. It is a member of 1,3,5-triazinanes and a N-nitro compound.


The molecule <smiles>O(C(=O)CC(CC(CCCCCCC)C)C)C</smiles> <smiles>O(C(=O)CC(CC(CCCCCCC)C)C)C</smiles> is formyl 3,5-dimethyl-dodecanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> is 4'-O-methylepigallocatechin-3-O-gallate. It has the role of metabolite . It is also related to or classified as catechin  .


The molecule <smiles>[H][C@@]12CC[C@H](C)C[N@+]1([O-])[C@@H](CC[C@H]2C)c1ccoc1</smiles> <smiles>[H][C@@]12CC[C@H](C)C[N@+]1([O-])[C@@H](CC[C@H]2C)c1ccoc1</smiles> is nupharidine. It is also related to or classified as tertiary amine oxide  . It is also related to or classified as quinolizidine alkaloid , quinolizidine alkaloid fundamental parent .


The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a diol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E2(1-).


The molecule <smiles>O=C1N(C(=O)N[C@@]1(CC)C2=CC=C(O)C=C2)C</smiles> <smiles>O=C1N(C(=O)N[C@@]1(CC)C2=CC=C(O)C=C2)C</smiles> is 4'-hydroxymephenytoin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1</smiles> <smiles>Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. A natural product found in Parapiptadenia rigida. It has the role of metabolite . It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is gallic acid . Its functional parent is (-)-epicatechin . It is also related to or classified as catechin  . It is also related to or classified as polyphenol , gallate ester .


The molecule <smiles>CCCCCC1=CC(=O)OC2=C1C(=CC(=C2C(CCN3CCCC3)C4=CC=C(C=C4)N(C)C)OC)OC</smiles> <smiles>CCCCCC1=CC(=O)OC2=C1C(=CC(=C2C(CCN3CCCC3)C4=CC=C(C=C4)N(C)C)OC)OC</smiles> is A member of the class of coumarins that is 5,7-dimethoxy-2H-chromen-2-one substituted by a pentyl group and a 1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl group at positions 4 and 8, respectively. It is also related to or classified as coumarins , aromatic ether , pyrrolidines , tertiary amino compound .


The molecule <smiles>OC(=O)[C@H]1CCSCC(=N1)C(O)=O</smiles> <smiles>OC(=O)[C@H]1CCSCC(=N1)C(O)=O</smiles> is A 1-thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid that has R-configuration. It is cyclic sulfur-containing imino acid detected in bovine brain extracts. It has the role of reactive oxygen species generator . It has the role of mammalian metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . It is a conjugate acid of (R)-cystathionine ketimine(2-) . It is also related to or classified as 1-thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid  . It is also related to or classified as sulfur-containing amino acid .


The molecule <smiles>OP([O-])[O-]</smiles> is a divalent inorganic anion resulting from the removal of a proton from two of the hydroxy groups of phosphorous acid. It is a phosphite ion and a divalent inorganic anion. It is a conjugate base of a dihydrogenphosphite. It is a conjugate acid of a phosphite(3-).


The molecule <smiles>OC(=O)C(CCCCCCCCCC)=C</smiles> <smiles>OC(=O)C(CCCCCCCCCC)=C</smiles> is 2-methylene dodecanoic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O</smiles> <smiles>COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O</smiles> is 3'-O-methylepicatechin. It has the role of metabolite . It is also related to or classified as catechin  .


The molecule <smiles>C/C=C/C=C/C=C\\CC/C=C/C=C/C(=O)NCC(C)C</smiles> is an enamide obtained by the formal condensation of 2-methylpropanamine with tetradeca-2,4,8,10,12-pentaenoic acid (the 2E,4E,8Z,10E,12E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.


The molecule <smiles>[H][C@]12C[C@]3([H])CCCCN3[C@@]([H])(C1)c1ccccc1-c1cccc(\C=C/CO2)c1</smiles> <smiles>[H][C@]12C[C@]3([H])CCCCN3[C@@]([H])(C1)c1ccccc1-c1cccc(\C=C/CO2)c1</smiles> is lythran. It is also related to or classified as quinolizidine alkaloid , quinolizidine alkaloid fundamental parent .


The molecule <smiles>CSCCCCC/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 a thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group. It derives from a pentylglucosinolate. It is a conjugate base of a glucoberteroin.


The molecule <smiles>O(CC1=CC=CC=C1)C(=O)C(=C(C)C)C</smiles> <smiles>O(CC1=CC=CC=C1)C(=O)C(=C(C)C)C</smiles> is Benzyl 2,3-dimethyl-2-butenoate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O</smiles> <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O</smiles> is 4'-O-methylepigallocatechin. It has the role of metabolite . It is also related to or classified as catechin  .


The molecule <smiles>Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is 5,10-methylenetetrahydrofolate(2-). It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as tetrahydrofolate .


The molecule <smiles>[H][C@@]12CCCN[C@@]1([H])[C@]1(CN3CCCC[C@]3([H])[C@@]([H])(C2)C1)[C@@]1([H])CCCCN1</smiles> <smiles>[H][C@@]12CCCN[C@@]1([H])[C@]1(CN3CCCC[C@]3([H])[C@@]([H])(C2)C1)[C@@]1([H])CCCCN1</smiles> is ormosanine. It is also related to or classified as quinolizidine alkaloid , quinolizidine alkaloid fundamental parent .


The molecule <smiles>CC1=CC(=CC(=C1O)O)Cl</smiles> is a chlorocatechol that iscatechol in which the hydrogens at positions 3 and 5 have been replaced by methyl and chlorine, respectively. It is a chlorocatechol, a member of monochlorobenzenes and a methylcatechol.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(O)ccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2c(O)ccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 2-hydroxy-1-phenanthryl beta-D-glucopyranoside. Its functional parent is phenanthrene-1,2-diol . It is also related to or classified as phenanthryl beta-D-glucopyranoside .


The molecule <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O</smiles> <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O</smiles> is 4'-O-methylgallocatechin. It has the role of metabolite . It is also related to or classified as catechin  .


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


The molecule <smiles>[H]O[Te]([O-])([O-])([O-])(O[H])O[H]</smiles> <smiles>[H]O[Te]([O-])([O-])([O-])(O[H])O[H]</smiles> is orthotellurate(3-). It is a conjugate acid of orthotellurate(4-) . It is also related to or classified as orthotellurate ion .


The molecule <smiles>CCCC(=O)OCC(CO)OC(=O)CCC</smiles> is a dibutyrin resulting from the condensation the secondary hydroxy group and one of the primary hydroxy groups of glycerol with butyric acid. It has a role as a Mycoplasma genitalium metabolite. It is a primary alcohol and a dibutyrin.


The molecule <smiles>COc1ccc(cc1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12</smiles> <smiles>COc1ccc(cc1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12</smiles> is 5'-Demethoxydeoxypodophyllotoxin. It is also related to or classified as lactone  . It is also related to or classified as lignan  .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)[C@@H](C[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@H]1C(C)=C)O2)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)[C@@H](C[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@H]1C(C)=C)O2)OC(C)=O</smiles> is Cimiracemoside K. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a tetrahydroxyflavone that is isoorientin in which the phenolic hydrogens at positions 3' and 7 have been replaced by methyl groups. It has a role as a plant metabolite. It is a flavone C-glycoside, a polyphenol, a dihydroxyflavone and a dimethoxyflavone. It derives from an isoorientin.


The molecule <smiles>CC1=CC(=C(C=C1)C)C(=O)O</smiles> is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 5. It derives from a benzoic acid. It is a conjugate acid of a 2,5-dimethylbenzoate.


The molecule <smiles>OC(=O)\C=C\C=C/CCCCC</smiles> <smiles>OC(=O)\C=C\C=C/CCCCC</smiles> is trans, cis-stillingic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)=C)O2</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)=C)O2</smiles> is 25-O-anhydrocimigenol 3-O-beta-D-xylopyranoside. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C1(CCC(C)CN1)O2</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C1(CCC(C)CN1)O2</smiles> is spirosolane. It is also related to or classified as alkaloid  . It is also related to or classified as steroid  . It is also related to or classified as azaspiro compound , steroid alkaloid fundamental parent .


The molecule <smiles>C[C@H](/C=C(\\C)/C=C/C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C</smiles> is a trichostatin and a hydroxamic acid. It has a role as a bacterial metabolite. It derives from a (R)-trichostatic acid.


The molecule <smiles>CC(C(=O)NC1CCCCC1)OC(=O)C2=C(C(=NS2)C(=O)NC3CCCCC3)N</smiles> <smiles>CC(C(=O)NC1CCCCC1)OC(=O)C2=C(C(=NS2)C(=O)NC3CCCCC3)N</smiles> is 4-amino-3-[(cyclohexylamino)-oxomethyl]-5-isothiazolecarboxylic acid [1-(cyclohexylamino)-1-oxopropan-2-yl] ester. It is also related to or classified as thiazoles , aromatic amide .


The molecule <smiles>OC(=O)/C=C\C=C/CCCCC</smiles> <smiles>OC(=O)/C=C\C=C/CCCCC</smiles> is cis, cis-stillingic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)=C)O2</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)=C)O2</smiles> is 25-O-anhydrocimigenol 3-O-alpha-L-arabinopyranoside. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>[H]O[Te]([O-])([O-])([O-])([O-])O[H]</smiles> <smiles>[H]O[Te]([O-])([O-])([O-])([O-])O[H]</smiles> is orthotellurate(4-). It is a conjugate acid of orthotellurate(5-) . It is also related to or classified as orthotellurate ion .


The molecule <smiles>CCC[C@H](C(=O)O)N</smiles> is a 2-aminopentanoic acid that has R-configuration. It is a D-alpha-amino acid and a 2-aminopentanoic acid. It is an enantiomer of a L-2-aminopentanoic acid.


The molecule <smiles>[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A member of the class of  adenosines that is 5'-dehydro derivative of adenosine. It is also related to or classified as adenosines .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC(C)=O)O2</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC(C)=O)O2</smiles> is 25-O-acetylcimigenol 3-O-alpha-L-arabinopyranoside. It has the role of metabolite .  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>Oc1cc(Cl)c(Cl)cc1Cl</smiles> <smiles>Oc1cc(Cl)c(Cl)cc1Cl</smiles> is A trichlorophenol carrying chloro groups at positions 2, 4 and 5. It is also related to or classified as trichlorophenol .


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)CCCCC(=O)O)O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of adipic acid. It derives from an adipic acid and a hexanoyl-CoA. It is a conjugate acid of an adipoyl-CoA(5-).


The molecule <smiles>[H]O[Te]([O-])([O-])(O[H])(O[H])O[H]</smiles> <smiles>[H]O[Te]([O-])([O-])(O[H])(O[H])O[H]</smiles> is orthotellurate(2-). It is a conjugate acid of orthotellurate(3-) . It is also related to or classified as orthotellurate ion .


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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, linked sequentially (1->4), (1->3), and (1->4), to each N-acetyl-D-glucosamine residue of which is linked an alpha-L-fucosyl residue, the linkages being (1->4) to the reducing-end N-acetyl-D-glucosamine residue and (1->3) to the more distal N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)[C@@H](C[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)[C@@H](C[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2)OC(C)=O</smiles> is Cimiracemoside D. It has the role of metabolite .  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O</smiles> is a trisaccharide composed of a beta-L-rhamnosyl residue linked (1->4) to a beta-D-glucosyl residue which is in turn linked (1->4) to beta-D-galactose.


The molecule <smiles>OC(=O)c1ccccc1F</smiles> <smiles>OC(=O)c1ccccc1F</smiles> is A 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a conjugate acid of 2-fluorobenzoate .  It is also related to or classified as 2-halobenzoic acid  . It is also related to or classified as fluorobenzoic acid .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2</smiles> is Cimigenol 3-O-beta-D-xylopyranoside. It has the role of metabolite .  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>CC(C)OC(=O)C1=C(N=CC=C1)SCC(=O)NC2=CC(=C(C=C2)OC)OC</smiles> <smiles>CC(C)OC(=O)C1=C(N=CC=C1)SCC(=O)NC2=CC(=C(C=C2)OC)OC</smiles> is 2-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]thio]-3-pyridinecarboxylic acid propan-2-yl ester. It is also related to or classified as secondary carboxamide  . It is also related to or classified as isopropyl ester  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O</smiles> <smiles>Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O</smiles> is 2,3-dihydroxy-DDT. It has the role of mouse metabolite . Its functional parent is DDT . It is also related to or classified as chlorocatechol , monochlorobenzenes .


The molecule <smiles>CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F</smiles> is a member of the class of phenothiazines that is phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor, a calmodulin antagonist and a phenothiazine antipsychotic drug. It is a N-alkylpiperazine, a N-methylpiperazine, a member of phenothiazines and an organofluorine compound.


The molecule <smiles>CC(C)(O)CCC1=CC=CC=C1</smiles> <smiles>CC(C)(O)CCC1=CC=CC=C1</smiles> is A tertiary alcohol that is benzene substituted by a 3-hydroxy-3-methylbutyl group. It has the role of flavouring agent . It has the role of fragrance .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as benzenes .


The molecule <smiles>C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=C(C=CC5=CC=CC=C54)OC3=O)C=O</smiles> <smiles>C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=C(C=CC5=CC=CC=C54)OC3=O)C=O</smiles> is 3-(3-oxo-2-benzo[f][1]benzopyranyl)-1-phenyl-4-pyrazolecarboxaldehyde. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])OC(C)(C)[C@@H](O)[C@@]6(O)O[C@@]5([H])C[C@@]4(C)C2=CC[C@@]3([H])C1(C)C</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])OC(C)(C)[C@@H](O)[C@@]6(O)O[C@@]5([H])C[C@@]4(C)C2=CC[C@@]3([H])C1(C)C</smiles> is Cimiracemoside F. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC1=CC(=C(C(=O)N1)C(=O)C=CC2=CC=CC3=CC=CC=C32)C</smiles> <smiles>CC1=CC(=C(C(=O)N1)C(=O)C=CC2=CC=CC3=CC=CC=C32)C</smiles> is 4,6-dimethyl-3-[3-(1-naphthalenyl)-1-oxoprop-2-enyl]-1H-pyridin-2-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>O([C@H]1[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is D-galactopyranose in which the hydroxy groups at positons 3 and 4 have been converted into the corresponding beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It is also related to or classified as oligosaccharide  .


The molecule <smiles>[NH3+][C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group. It has the role of EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of L-glutamate(2-) . It is also related to or classified as glutamate(1-)  .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C(=CO2)/C=N/NC(=O)C3=CN=CC=C3</smiles> is a carbohydrazide that is nicotinohydrazide in which the terminal nitrogen has undergone formal condensation with the aldehyde group of 4-oxo-4H-chromene-3-carbaldehyde. It is an inhibitor of STAT5 (Signal Transducer and Activator of Transcription 5) protein. It has a role as a signal transducer and activator of transcription 5 protein inhibitor. It is a carbohydrazide, a member of chromones and a member of pyridines.


The molecule <smiles>NNC(=O)c1ccncc1</smiles> <smiles>NNC(=O)c1ccncc1</smiles> is A carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine. It has the role of antitubercular agent . It has the role of drug allergen . Its functional parent is isonicotinic acid . It is also related to or classified as carbohydrazide  .


The molecule <smiles>C/C/1=C\\CCC(=C)[C@@H]2CC([C@@H]2CC1)(C)C</smiles> is a sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a cis-ring junction, a methylidene group at position 9, and methyl groups at positions 3, 11, and 11. It has a role as a metabolite. It is a sesquiterpene and an ortho-fused bicyclic hydrocarbon.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@@H](CO2)C)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@@H](CO2)C)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COCC1=CC(=C(C=C1)OC)OC</smiles> is a dimethoxybenzene that is the methyl ether derivative of veratryl alcohol. It derives from a (3,4-dimethoxyphenyl)methanol.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O)O</smiles> is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR (aManR = 2,5-anhydro-D-mannitol). It is an amino octasaccharide, an oligosaccharide sulfate and a heparan sulfate octasaccharide.


The molecule <smiles>S([C@@]1(NC(=O)[C@](OC)(CO)NC1=O)CC=2C3=C(C=CC=C3)NC2)C</smiles> <smiles>S([C@@]1(NC(=O)[C@](OC)(CO)NC1=O)CC=2C3=C(C=CC=C3)NC2)C</smiles> is Chetocochliodin E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H](CC1=CN=CN1)C(=O)[O-]</smiles> is the conjugate base of N-acetyl-L-histidine; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a histidinate derivative. It is a conjugate base of a N-acetyl-L-histidine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)[C@H](C)[NH3+]</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)[C@H](C)[NH3+]</smiles> is A cationic sphingoid obtained by the protonation of the amino group of 1-deoxy-3-dehydrosphinganine; major species at pH 7.3. It is a conjugate acid of 1-deoxy-3-dehydrosphinganine . It is also related to or classified as Deoxysphingoid base , cationic sphingoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO</smiles> is A glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 4-position. It is also related to or classified as amino disaccharide , glycosylgalactose derivative .


The molecule <smiles>C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC(=O)[C@]34CC[C@]5([C@@]4(C[C@@H]6[C@H]5[C@@H]7[C@@H](CCC6=C)C(=C)C(=O)O7)O)O)OC(=O)C2=C</smiles> is a sesquiterpene lactone isolated from the whole plants of Ainsliaea macrocephala; exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a spiro compound and a sesquiterpene lactone.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)NC(=O)C)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>N[C@@H](CCCCNC(=O)CCCCC1CCSS1)C(O)=O</smiles> <smiles>N[C@@H](CCCCNC(=O)CCCCC1CCSS1)C(O)=O</smiles> is an N(6)-acyl-L-lysine where the N(6)-acyl group is lipoyl. It is also related to or classified as N(6)-acyl-L-lysine  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC=C4Cl)=O)=O)O)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@H](C(NCCC(NCCSC(=O)C4=CC=CC=C4Cl)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2-chlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is 2-chlorobenzoate . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#28. It derives from an oscr#28. It is a conjugate acid of an oscr#28-CoA(4-).


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)SCCC(=O)O)C</smiles> is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 7alpha-position. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.


The molecule <smiles>N[C@@H](CC(O)=O)c1ccccc1</smiles> <smiles>N[C@@H](CC(O)=O)c1ccccc1</smiles> is an optically active form of 3-amino-3-phenylpropanoic acid having S-configuration. It is also related to or classified as 3-amino-3-phenylpropanoic acid  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> is 1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(O)=O</smiles> <smiles>[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(O)=O</smiles> is the oxime O-ether formed from testosterone and (aminooxy)acetic acid. Its functional parent is testosterone . It is also related to or classified as oxime O-ether  .


The molecule <smiles>C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=CC6)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O</smiles> <smiles>C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=CC6)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of beta-colubrine . It is also related to or classified as indole alkaloid cation .


The molecule <smiles>CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a butyryl-CoA and an acetoacetic acid. It is a conjugate acid of an acetoacetyl-CoA(4-).


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


The molecule <smiles>CC1=NC=C(C(=C1O)CO)CO</smiles> is a hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a monohydroxypyridine, a vitamin B6, a member of methylpyridines and a hydroxymethylpyridine.


The molecule <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)C</smiles> <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)C</smiles> is A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of N(6)-methyl-AMP. Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as nucleoside 5'-monophosphate(2-)  .